From 4c898a5b1a9ac889428e8e03d70ea98b98f82aa4 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 16 May 2022 23:37:43 +0200 Subject: [PATCH 01/73] first rough implemenation phonon workflow --- src/atomate2/vasp/builders/phonons.py | 0 src/atomate2/vasp/flows/phonons.py | 152 +++++++++++++ src/atomate2/vasp/jobs/phonons.py | 303 ++++++++++++++++++++++++++ src/atomate2/vasp/schemas/phonons.py | 37 ++++ src/atomate2/vasp/sets/phonons.py | 0 5 files changed, 492 insertions(+) create mode 100644 src/atomate2/vasp/builders/phonons.py create mode 100644 src/atomate2/vasp/flows/phonons.py create mode 100644 src/atomate2/vasp/jobs/phonons.py create mode 100644 src/atomate2/vasp/schemas/phonons.py create mode 100644 src/atomate2/vasp/sets/phonons.py diff --git a/src/atomate2/vasp/builders/phonons.py b/src/atomate2/vasp/builders/phonons.py new file mode 100644 index 000000000..e69de29bb diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py new file mode 100644 index 000000000..b2e56abeb --- /dev/null +++ b/src/atomate2/vasp/flows/phonons.py @@ -0,0 +1,152 @@ +"""Flows for calculating elastic constants.""" + +from __future__ import annotations + +from dataclasses import dataclass, field +from pathlib import Path + +from jobflow import Flow, Maker +from pymatgen.core.structure import Structure +from pymatgen.symmetry.analyzer import SpacegroupAnalyzer + +from atomate2 import SETTINGS +from atomate2.vasp.flows.core import DoubleRelaxMaker +from atomate2.vasp.jobs.base import BaseVaspMaker +from atomate2.vasp.jobs.core import StaticMaker +from atomate2.vasp.jobs.core import TightRelaxMaker +from atomate2.vasp.jobs.phonons import PhononDisplacementMaker, generate_phonon_displacements, \ + run_phonon_displacements, generate_frequencies_eigenvectors +from atomate2.vasp.sets.core import StaticSetGenerator + +__all__ = ["PhononMaker"] + + +@dataclass +class PhononMaker(Maker): + """ + Maker to calculate harmonic phonons with VASP and Phonopy. + + Calculate the harmonic phonons of a material. Initially, a tight structural + relaxation is performed to obtain a structure without forces on the atoms. + Subsequently, supercells with one displaced atom are generated and accurate + forces are computed for these structures. With the help of phonopy, these + forces are then converted into a dynamical matrix. To correct for polarization effects, + a correction of the dynamical matrix based on BORN charges can be performed. + Finally, phonon densities of states, phonon band structures and thermodynamic properties are computed. + + .. Note:: + It is heavily recommended to symmetrize the structure before passing it to + this flow. Otherwise, a different space group might be detected and too many displacement calculations + will be generated. + It is recommended to check the convergence parameters here and adjust them if necessary. The default might + not be strict enough for your specific case. + + Parameters + ---------- + name : str + Name of the flows produced by this maker. + sym_reduce : bool + Whether to reduce the number of deformations using symmetry. + symprec : float + Symmetry precision to use in the reduction of symmetry. + displacement: float + displacement distance for phonons + min_length: float + min length of the supercell that will be build + conventional: bool + if true, the supercell will be built from the conventional cell and all properties will be related + to the conventional cell + bulk_relax_maker : .BaseVaspMaker or None + A maker to perform a tight relaxation on the bulk. Set to ``None`` to skip the + bulk relaxation + generate_phonon_diplsacements_kwargs: dict + keyword arguments paseed to :oj: enerate_phonon_displacements + run_phonon_displacements_kwargs : dict + Keyword arguments passed to :obj:`run_phonon_displacements__kwargs`. + born_maker: .BaseVaspMaker or None + Maker to compute the BORN charges. + phonon_displacement_maker : .BaseVaspMaker or None + Maker used to compute the forces for a supercell. + generate_frequencies_eigenvectors_kwargs : dict + Keyword arguments passed to :obj:`generate_frequencies_eigenvectors`. + """ + + name: str = "phonon" + sym_reduce: bool = True + symprec: float = SETTINGS.SYMPREC + displacement: float = 0.01 + min_length: float = 20.0 + conventional: bool = False + bulk_relax_maker: BaseVaspMaker | None = field( + default_factory=lambda: DoubleRelaxMaker.from_relax_maker(TightRelaxMaker()) + ) + generate_phonon_displacements_kwargs: dict = field(default_factory=dict) + run_phonon_displacements_kwargs: dict = field(default_factory=dict) + born_maker: BaseVaspMaker = field(default_factory=StaticSetGenerator) + phonon_displacement_maker: BaseVaspMaker = field(default_factory=PhononDisplacementMaker) + generate_frequencies_eigenvectors_kwargs: dict = field(default_factory=dict) + + def make( + self, + structure: Structure, + prev_vasp_dir: str | Path | None = None, + ): + """ + Make flow to calculate the elastic constant. + + Parameters + ---------- + structure : .Structure + A pymatgen structure. + prev_vasp_dir : str or Path or None + A previous vasp calculation directory to use for copying outputs. + """ + jobs = [] + + # convert to primitive cell + sga = SpacegroupAnalyzer(structure, symprec=self.symprec) + structure = sga.get_conventional_standard_structure() + + if self.bulk_relax_maker is not None: + # optionally relax the structure + bulk = self.bulk_relax_maker.make(structure, prev_vasp_dir=prev_vasp_dir) + jobs.append(bulk) + structure = bulk.output.structure + if self.conventional: + sga = SpacegroupAnalyzer(structure, symprec=self.symprec) + structure = sga.get_conventional_standard_structure() + # generate the dispacements + displacements = generate_phonon_displacements(structure=structure, symprec=self.symprec, + symreduc=self.sym_reduce, displacement=self.displacement, + min_length=self.min_length, + conventional=self.conventional, + **self.generate_phonon_displacements_kwargs) + jobs.append(displacements) + + # perform the phonon displacement calculations + vasp_displacement_calcs = run_phonon_displacements(displacements.output, + phonon_maker=self.phonon_displacement_maker, + **self.run_phonon_displacements_kwargs) + jobs.append(vasp_displacement_calcs) + + # Computation of BORN charges + if self.born_maker is None: + self.born_maker = StaticSetGenerator(lepsilon=True, user_kpoints_settings={"grid_density": 100}) + if self.born_maker.lepsilon: + raise ValueError("born_maker must include lepsilon=True") + born_job = StaticMaker(input_set_generator=self.born_maker).make(structure=structure) + jobs.append(born_job) + + # Currently we access forces via filepathes to avoid large data transfer + phonon_collect = generate_frequencies_eigenvectors(structure=structure, + displacement_data=vasp_displacement_calcs.output, + symprec=self.symprec, symreduc=self.sym_reduce, + displacement=self.displacement, + min_length=self.min_length, + conventional=self.conventional, + born_data=born_job.output.dir_name, + **self.generate_frequencies_eigenvectors_kwargs) + jobs.append(phonon_collect) + # # create a flow including all jobs for a phonon computation + my_flow = Flow(jobs, phonon_collect.output) + return my_flow diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py new file mode 100644 index 000000000..7d44e65a8 --- /dev/null +++ b/src/atomate2/vasp/jobs/phonons.py @@ -0,0 +1,303 @@ +from __future__ import annotations + +import copy +import logging +import tempfile +from dataclasses import dataclass, field +from pathlib import Path +from typing import List + +from jobflow import Flow, Response, job +from phonopy import Phonopy +from phonopy.interface.vasp import get_born_vasprunxml, parse_set_of_forces +from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections +from phonopy.units import VaspToTHz +from pymatgen.analysis.elasticity import ( + Deformation, +) +from pymatgen.core import Structure +from pymatgen.io.phonopy import get_ph_bs_symm_line +from pymatgen.io.phonopy import get_ph_dos +from pymatgen.io.phonopy import get_pmg_structure, get_phonopy_structure +from pymatgen.io.vasp import Kpoints +from pymatgen.symmetry.bandstructure import HighSymmKpath +from pymatgen.transformations.advanced_transformations import CubicSupercellTransformation + +from atomate2 import SETTINGS +from atomate2.vasp.jobs.base import BaseVaspMaker +from atomate2.vasp.schemas.phonons import PhononBSDOSDoc +from atomate2.vasp.sets.base import VaspInputSetGenerator +from atomate2.vasp.sets.core import StaticSetGenerator + +logger = logging.getLogger(__name__) + +__all__ = [ + "generate_phonon_displacements", + "run_phonon_displacements", + "generate_frequencies_eigenvectors", + "PhononDisplacementMaker" +] + + +def get_phonon_object(displacement, min_length, structure, sym_reduce, symprec, conventional): + transformation = CubicSupercellTransformation(min_length=min_length) + transformation.apply_transformation(structure=structure) + supercell_matrix = transformation.transformation_matrix.tolist() + cell = get_phonopy_structure(structure) + if not conventional: + phonon = Phonopy(cell, + supercell_matrix, + primitive_matrix=[[1.0, 0.0, 0.0], + [0.0, 1.0, 0.0], + [0.0, 0.0, 1.0]], + factor=VaspToTHz, + symprec=symprec, + is_symmetry=sym_reduce) + else: + phonon = Phonopy(cell, + supercell_matrix, + primitive_matrix='auto', + factor=VaspToTHz, + symprec=symprec, + is_symmetry=sym_reduce) + phonon.generate_displacements(distance=displacement) + return phonon + + +# check if this can also be replaced with something better +def get_kpath(structure: Structure, conventional, **kpath_kwargs): + """ + get high-symmetry points in k-space + Args: + structure: Structure Object + Returns: + """ + highsymmkpath = HighSymmKpath(structure, **kpath_kwargs) + kpath = highsymmkpath.kpath + path = copy.deepcopy(kpath["path"]) + + for ilabelset, labelset in enumerate(kpath["path"]): + for ilabel, label in enumerate(labelset): + path[ilabelset][ilabel] = kpath["kpoints"][label] + return kpath["kpoints"], path + + +# TODO: check all parameters again +@job +def generate_phonon_displacements( + structure: Structure, + displacement: float = 0.01, + min_length: float = 4.0, + conventional: bool = False, + symprec: float = SETTINGS.SYMPREC, + sym_reduce: bool = True, +): + """ + Generate elastic deformations. + + Parameters + ---------- + structure : Structure + A pymatgen structure object. + displacement : float + The displacement to be applied to the structure. + min_length : float + minimum supercell size. + symprec : float + The symprec to use for the spacegroup analyzer. + sym_reduce : bool + Whether to reduce the symmetry of the structure. + + Returns + ------- + List[Deformation] + A list of diplacements. + """ + # TODO: use functions from pymatgen instead? + phonon = get_phonon_object(displacement, min_length, structure, sym_reduce, symprec) + supercells = phonon.supercells_with_displacements + + displacements = [] + for cell in supercells: + displacements.append(get_pmg_structure(cell)) + return displacements + + +@job(output_schema=PhononBSDOSDoc) +def generate_frequencies_eigenvectors( + structure: Structure, + displacement_data: list[dict], + born_data: str | Path = None, + symprec: float = SETTINGS.SYMPREC, + sym_reduce: bool = True, + displacement: float = 0.01, + min_length: float = 4.0, + conventional: bool = False, + npoints_band: int = 100, + kpoint_density_dos: int = 7000, +): + """ + Compute phonon band structures and density of states. + + Parameters + ---------- + + """ + # get phonon object from phonopy with correct settings again + + phonon = get_phonon_object(conventional, displacement, min_length, structure, sym_reduce, symprec) + + # do this file based even though force based would be better + forces_filenames = [] + # Vasprunxml is missing each time + for displacement in displacement_data: + # incompressed files should be handled as well + forces_filenames.append(str(Path(displacement["job_dir"]) / "vasprun.xml.gz").split(":")[1]) + + set_of_forces = parse_set_of_forces(num_atoms=get_pmg_structure(phonon.supercell).num_sites, + forces_filenames=forces_filenames) + + # produce force constants + # decompress_file(str((Path(born_data) / "vasprun.xml.gz").split(":")[1])) + + phonon.produce_force_constants(forces=set_of_forces) + # for some reason server address will be included in the path? + # deal with uncompressed files + borns, epsilon, atom_indices = get_born_vasprunxml(str(Path(born_data) / "vasprun.xml.gz").split(":")[1], + primitive_matrix=phonon.primitive_matrix, + supercell_matrix=phonon.supercell_matrix) + # compress_file(str(zpath(Path(born_data) / "vasprun.xml"))) + # get born charges from vasprun.xml + + phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} + + # get phonon band structure + tempfilename = tempfile.gettempprefix() + '.yaml' + kpath_dict, kpath_concrete = get_kpath(structure, conventional) + qpoints, connections = get_band_qpoints_and_path_connections(kpath_concrete, npoints=npoints_band) + + phonon.run_band_structure(qpoints, path_connections=connections) + phonon.write_yaml_band_structure( + filename=tempfilename) + bs_symm_line = get_ph_bs_symm_line(tempfilename, labels_dict=kpath_dict) + + # get phonon density of states + tempfilename = tempfile.gettempprefix() + '.yaml' + kpoint = Kpoints.automatic_density(structure=structure, kppa=kpoint_density_dos, force_gamma=True) + phonon.run_mesh(kpoint.kpts[0]) + phonon.run_total_dos() + phonon.write_total_dos(filename=tempfilename) + dos = get_ph_dos(tempfilename) + + # get thermal properties + # TODO: add computation of thermal properties as well + + + # check if any imaginary modes exist and maybe add a percentage? + + # maybe, we can just give the folder and phonopy can create it? + # do something to generate a phonon document + phonon_doc = PhononBSDOSDoc(structure=structure, ph_bs=bs_symm_line, ph_dos=dos) + print(phonon_doc) + return phonon_doc + + +@job +def run_phonon_displacements( + displacements, + phonon_maker: BaseVaspMaker = None, +): + """ + Run elastic deformations. + + Note, this job will replace itself with N relaxation calculations, where N is + the number of deformations. + + Parameters + ---------- + structure : Structure + A pymatgen structure. + deformations : list of Deformation + The deformations to apply. + prev_vasp_dir : str or Path or None + A previous VASP directory to use for copying VASP outputs. + phonon_maker : .BaseVaspMaker + A VaspMaker to use to generate the elastic relaxation jobs. + """ + if phonon_maker is None: + phonon_maker = PhononDisplacementMaker() + phonon_runs = [] + outputs = [] + for i, displacement in enumerate(displacements): + phonon_job = phonon_maker.make( + displacement + ) + phonon_job.append_name(f" {i + 1}/{len(displacements)}") + phonon_runs.append(phonon_job) + + # extract the outputs we want + # maybe add forces as well later on + output = { + "displacement_number": i, + "uuid": phonon_job.output.uuid, + "job_dir": phonon_job.output.dir_name, + } + + outputs.append(output) + + relax_flow = Flow(phonon_runs, outputs) + return Response(replace=relax_flow) + + +@dataclass +class PhononDisplacementMaker(BaseVaspMaker): + """ + Maker to perform an static calculation as a part of the finite displacement method. + + The input set is for a static run with tighter convergence parameters. Both the k-point mesh density and convergence parameters + are stricter than a normal relaxation. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .VaspInputSetGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. + copy_vasp_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. + run_vasp_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_vasp`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDocument.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "phonon static" + input_set_generator: VaspInputSetGenerator = field( + default_factory=lambda: StaticSetGenerator( + user_kpoints_settings={"grid_density": 100}, + user_incar_settings={ + "IBRION": 2, + "ISIF": 3, + "ENCUT": 700, + "EDIFF": 1e-7, + "LAECHG": False, + "EDIFFG": -0.001, + "LREAL": False, + "ALGO": "Normal", + "NSW": 0, + "LCHARG": False, + "ISMEAR": 0, + "NPAR": 4, + }, + ) + ) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py new file mode 100644 index 000000000..49a290690 --- /dev/null +++ b/src/atomate2/vasp/schemas/phonons.py @@ -0,0 +1,37 @@ +from __future__ import annotations + +import logging + +from pydantic import BaseModel, Field +from pymatgen.core import Structure +from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine +from pymatgen.phonon.dos import PhononDos + +logger = logging.getLogger(__name__) + +__all__ = ["PhononBSDOSDoc"] + + +class PhononBSDOSDoc(BaseModel): + """ + Phonon band structures and density of states data. + """ + + structure: Structure = Field( + None, + description="Structure of Materials Project.", + ) + + ph_bs: PhononBandStructureSymmLine = Field( + None, + description="Phonon band structure object.", + ) + + ph_dos: PhononDos = Field( + None, + description="Phonon density of states object.", + ) + + #TODO: add imaginary modes? + + #TODO: add thermal properties? \ No newline at end of file diff --git a/src/atomate2/vasp/sets/phonons.py b/src/atomate2/vasp/sets/phonons.py new file mode 100644 index 000000000..e69de29bb From 28f8b43b2860355e3de2e4b25f45d094a87e0b28 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 18 May 2022 10:49:33 +0200 Subject: [PATCH 02/73] Further additions to free energy part --- src/atomate2/vasp/flows/phonons.py | 11 +++-- src/atomate2/vasp/jobs/phonons.py | 70 ++++++++++++++++++---------- src/atomate2/vasp/schemas/phonons.py | 1 + 3 files changed, 53 insertions(+), 29 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index b2e56abeb..51a5837ef 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -105,7 +105,7 @@ def make( # convert to primitive cell sga = SpacegroupAnalyzer(structure, symprec=self.symprec) - structure = sga.get_conventional_standard_structure() + structure = sga.get_primitive_standard_structure() if self.bulk_relax_maker is not None: # optionally relax the structure @@ -115,9 +115,9 @@ def make( if self.conventional: sga = SpacegroupAnalyzer(structure, symprec=self.symprec) structure = sga.get_conventional_standard_structure() - # generate the dispacements + # generate the displacements displacements = generate_phonon_displacements(structure=structure, symprec=self.symprec, - symreduc=self.sym_reduce, displacement=self.displacement, + sym_reduce=self.sym_reduce, displacement=self.displacement, min_length=self.min_length, conventional=self.conventional, **self.generate_phonon_displacements_kwargs) @@ -131,13 +131,14 @@ def make( # Computation of BORN charges if self.born_maker is None: - self.born_maker = StaticSetGenerator(lepsilon=True, user_kpoints_settings={"grid_density": 100}) - if self.born_maker.lepsilon: + self.born_maker = StaticSetGenerator(lepsilon=True) + if not self.born_maker.lepsilon: raise ValueError("born_maker must include lepsilon=True") born_job = StaticMaker(input_set_generator=self.born_maker).make(structure=structure) jobs.append(born_job) # Currently we access forces via filepathes to avoid large data transfer + phonon_collect = generate_frequencies_eigenvectors(structure=structure, displacement_data=vasp_displacement_calcs.output, symprec=self.symprec, symreduc=self.sym_reduce, diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 7d44e65a8..b6647a8b7 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -3,6 +3,7 @@ import copy import logging import tempfile +import numpy as np from dataclasses import dataclass, field from pathlib import Path from typing import List @@ -22,6 +23,7 @@ from pymatgen.io.vasp import Kpoints from pymatgen.symmetry.bandstructure import HighSymmKpath from pymatgen.transformations.advanced_transformations import CubicSupercellTransformation +from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from atomate2 import SETTINGS from atomate2.vasp.jobs.base import BaseVaspMaker @@ -43,6 +45,7 @@ def get_phonon_object(displacement, min_length, structure, sym_reduce, symprec, transformation = CubicSupercellTransformation(min_length=min_length) transformation.apply_transformation(structure=structure) supercell_matrix = transformation.transformation_matrix.tolist() + cell = get_phonopy_structure(structure) if not conventional: phonon = Phonopy(cell, @@ -54,18 +57,22 @@ def get_phonon_object(displacement, min_length, structure, sym_reduce, symprec, symprec=symprec, is_symmetry=sym_reduce) else: + spa=SpacegroupAnalyzer(structure) + matrix=spa.get_conventional_to_primitive_transformation_matrix() + phonon = Phonopy(cell, supercell_matrix, - primitive_matrix='auto', + primitive_matrix=matrix, factor=VaspToTHz, symprec=symprec, is_symmetry=sym_reduce) + phonon.generate_displacements(distance=displacement) return phonon # check if this can also be replaced with something better -def get_kpath(structure: Structure, conventional, **kpath_kwargs): +def get_kpath(structure: Structure, **kpath_kwargs): """ get high-symmetry points in k-space Args: @@ -114,7 +121,7 @@ def generate_phonon_displacements( A list of diplacements. """ # TODO: use functions from pymatgen instead? - phonon = get_phonon_object(displacement, min_length, structure, sym_reduce, symprec) + phonon = get_phonon_object(displacement, min_length, structure, sym_reduce, symprec, conventional=conventional) supercells = phonon.supercells_with_displacements displacements = [] @@ -131,10 +138,11 @@ def generate_frequencies_eigenvectors( symprec: float = SETTINGS.SYMPREC, sym_reduce: bool = True, displacement: float = 0.01, - min_length: float = 4.0, + min_length: float = 20, conventional: bool = False, npoints_band: int = 100, kpoint_density_dos: int = 7000, + tol_imaginary_modes: float= 1e-5 ): """ Compute phonon band structures and density of states. @@ -147,7 +155,9 @@ def generate_frequencies_eigenvectors( phonon = get_phonon_object(conventional, displacement, min_length, structure, sym_reduce, symprec) - # do this file based even though force based would be better + + + # can we instead use forces from the previous calculations? forces_filenames = [] # Vasprunxml is missing each time for displacement in displacement_data: @@ -157,29 +167,29 @@ def generate_frequencies_eigenvectors( set_of_forces = parse_set_of_forces(num_atoms=get_pmg_structure(phonon.supercell).num_sites, forces_filenames=forces_filenames) - # produce force constants - # decompress_file(str((Path(born_data) / "vasprun.xml.gz").split(":")[1])) - phonon.produce_force_constants(forces=set_of_forces) # for some reason server address will be included in the path? # deal with uncompressed files - borns, epsilon, atom_indices = get_born_vasprunxml(str(Path(born_data) / "vasprun.xml.gz").split(":")[1], - primitive_matrix=phonon.primitive_matrix, - supercell_matrix=phonon.supercell_matrix) - # compress_file(str(zpath(Path(born_data) / "vasprun.xml"))) - # get born charges from vasprun.xml + #phonon._force_constants ? - phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} + #TODO: test this + if born_data is not None: + # Could also be the diret output of the born part? + borns, epsilon, atom_indices = get_born_vasprunxml(str(Path(born_data) / "vasprun.xml.gz").split(":")[1], + primitive_matrix=phonon.primitive_matrix, + supercell_matrix=phonon.supercell_matrix) + + phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} # get phonon band structure tempfilename = tempfile.gettempprefix() + '.yaml' - kpath_dict, kpath_concrete = get_kpath(structure, conventional) + kpath_dict, kpath_concrete = get_kpath(structure) qpoints, connections = get_band_qpoints_and_path_connections(kpath_concrete, npoints=npoints_band) phonon.run_band_structure(qpoints, path_connections=connections) phonon.write_yaml_band_structure( filename=tempfilename) - bs_symm_line = get_ph_bs_symm_line(tempfilename, labels_dict=kpath_dict) + bs_symm_line = get_ph_bs_symm_line(tempfilename, labels_dict=kpath_dict, has_nac=born_data is not None) # get phonon density of states tempfilename = tempfile.gettempprefix() + '.yaml' @@ -189,14 +199,25 @@ def generate_frequencies_eigenvectors( phonon.write_total_dos(filename=tempfilename) dos = get_ph_dos(tempfilename) - # get thermal properties - # TODO: add computation of thermal properties as well - # check if any imaginary modes exist and maybe add a percentage? + # we need the total energy of the structure as well! + + + # add a free energy document? + imaginary_modes=bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) + + + zero_point_energy=dos.zero_point_energy(structure=structure) + + # add tmin tmax tstep + temperature_range=np.linspace() + free_energy=[dos.helmholtz_free_energy(structure=structure, temperature=temperature) for temperature in temperature_range] + + + # transfer the force constants to compute Grüneisen parameters? + - # maybe, we can just give the folder and phonopy can create it? - # do something to generate a phonon document phonon_doc = PhononBSDOSDoc(structure=structure, ph_bs=bs_symm_line, ph_dos=dos) print(phonon_doc) return phonon_doc @@ -282,22 +303,23 @@ class PhononDisplacementMaker(BaseVaspMaker): """ name: str = "phonon static" + + #TODO: test these values! + # TODO: change smearing? input_set_generator: VaspInputSetGenerator = field( default_factory=lambda: StaticSetGenerator( - user_kpoints_settings={"grid_density": 100}, + user_kpoints_settings={"grid_density": 7000}, user_incar_settings={ "IBRION": 2, "ISIF": 3, "ENCUT": 700, "EDIFF": 1e-7, "LAECHG": False, - "EDIFFG": -0.001, "LREAL": False, "ALGO": "Normal", "NSW": 0, "LCHARG": False, "ISMEAR": 0, - "NPAR": 4, }, ) ) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 49a290690..a8fef442c 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -32,6 +32,7 @@ class PhononBSDOSDoc(BaseModel): description="Phonon density of states object.", ) + #TODO: add imaginary modes? #TODO: add thermal properties? \ No newline at end of file From 56b0643d084ae115b0e80388721b1895af1476b0 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 20 May 2022 23:27:47 +0200 Subject: [PATCH 03/73] add more flexibility --- src/atomate2/vasp/flows/phonons.py | 2 +- src/atomate2/vasp/jobs/phonons.py | 72 ++++++++++++++++------------ src/atomate2/vasp/schemas/phonons.py | 6 ++- 3 files changed, 47 insertions(+), 33 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 51a5837ef..847cfbf68 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -141,7 +141,7 @@ def make( phonon_collect = generate_frequencies_eigenvectors(structure=structure, displacement_data=vasp_displacement_calcs.output, - symprec=self.symprec, symreduc=self.sym_reduce, + symprec=self.symprec, sym_reduce=self.sym_reduce, displacement=self.displacement, min_length=self.min_length, conventional=self.conventional, diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index b6647a8b7..6acb3fa06 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -3,11 +3,11 @@ import copy import logging import tempfile -import numpy as np from dataclasses import dataclass, field from pathlib import Path from typing import List +import numpy as np from jobflow import Flow, Response, job from phonopy import Phonopy from phonopy.interface.vasp import get_born_vasprunxml, parse_set_of_forces @@ -21,9 +21,9 @@ from pymatgen.io.phonopy import get_ph_dos from pymatgen.io.phonopy import get_pmg_structure, get_phonopy_structure from pymatgen.io.vasp import Kpoints +from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from pymatgen.symmetry.bandstructure import HighSymmKpath from pymatgen.transformations.advanced_transformations import CubicSupercellTransformation -from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from atomate2 import SETTINGS from atomate2.vasp.jobs.base import BaseVaspMaker @@ -57,8 +57,8 @@ def get_phonon_object(displacement, min_length, structure, sym_reduce, symprec, symprec=symprec, is_symmetry=sym_reduce) else: - spa=SpacegroupAnalyzer(structure) - matrix=spa.get_conventional_to_primitive_transformation_matrix() + spa = SpacegroupAnalyzer(structure) + matrix = spa.get_conventional_to_primitive_transformation_matrix() phonon = Phonopy(cell, supercell_matrix, @@ -121,7 +121,8 @@ def generate_phonon_displacements( A list of diplacements. """ # TODO: use functions from pymatgen instead? - phonon = get_phonon_object(displacement, min_length, structure, sym_reduce, symprec, conventional=conventional) + phonon = get_phonon_object(displacement=displacement, min_length=min_length, structure=structure, + sym_reduce=sym_reduce, symprec=symprec, conventional=conventional) supercells = phonon.supercells_with_displacements displacements = [] @@ -142,7 +143,10 @@ def generate_frequencies_eigenvectors( conventional: bool = False, npoints_band: int = 100, kpoint_density_dos: int = 7000, - tol_imaginary_modes: float= 1e-5 + tol_imaginary_modes: float = 1e-5, + tmin=0, + tmax=500, + tstep=10 ): """ Compute phonon band structures and density of states. @@ -153,9 +157,8 @@ def generate_frequencies_eigenvectors( """ # get phonon object from phonopy with correct settings again - phonon = get_phonon_object(conventional, displacement, min_length, structure, sym_reduce, symprec) - - + phonon = get_phonon_object(displacement=displacement, min_length=min_length, structure=structure, + sym_reduce=sym_reduce, symprec=symprec, conventional=conventional) # can we instead use forces from the previous calculations? forces_filenames = [] @@ -170,16 +173,28 @@ def generate_frequencies_eigenvectors( phonon.produce_force_constants(forces=set_of_forces) # for some reason server address will be included in the path? # deal with uncompressed files - #phonon._force_constants ? + # phonon._force_constants ? + spa = SpacegroupAnalyzer(structure) + matrix = spa.get_conventional_to_primitive_transformation_matrix() - #TODO: test this if born_data is not None: - # Could also be the diret output of the born part? - borns, epsilon, atom_indices = get_born_vasprunxml(str(Path(born_data) / "vasprun.xml.gz").split(":")[1], - primitive_matrix=phonon.primitive_matrix, - supercell_matrix=phonon.supercell_matrix) - - phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} + if not conventional: + # Could also be the diret output of the born part? + borns, epsilon, atom_indices = get_born_vasprunxml(str(Path(born_data) / "vasprun.xml.gz").split(":")[1], + symprec=symprec, + primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, .0], + [0.0, 0.0, 1.]], + supercell_matrix=phonon.supercell_matrix) + + else: + borns, epsilon, atom_indices = get_born_vasprunxml(str(Path(born_data) / "vasprun.xml.gz").split(":")[1], + symprec=symprec, + primitive_matrix=matrix, + supercell_matrix=phonon.supercell_matrix) + + if not np.allclose(borns, [[0.0000, 0.000, 0.000], [0.000, 0.000, 0.000], [0.000, 0.000, 0.000]]): + born_data = None + phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} # get phonon band structure tempfilename = tempfile.gettempprefix() + '.yaml' @@ -189,7 +204,7 @@ def generate_frequencies_eigenvectors( phonon.run_band_structure(qpoints, path_connections=connections) phonon.write_yaml_band_structure( filename=tempfilename) - bs_symm_line = get_ph_bs_symm_line(tempfilename, labels_dict=kpath_dict, has_nac=born_data is not None) + bs_symm_line = get_ph_bs_symm_line(tempfilename, labels_dict=kpath_dict) # get phonon density of states tempfilename = tempfile.gettempprefix() + '.yaml' @@ -199,27 +214,24 @@ def generate_frequencies_eigenvectors( phonon.write_total_dos(filename=tempfilename) dos = get_ph_dos(tempfilename) - - # we need the total energy of the structure as well! - # add a free energy document? - imaginary_modes=bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) - + imaginary_modes = bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) - zero_point_energy=dos.zero_point_energy(structure=structure) + zero_point_energy = dos.zero_point_energy(structure=structure) # add tmin tmax tstep - temperature_range=np.linspace() - free_energy=[dos.helmholtz_free_energy(structure=structure, temperature=temperature) for temperature in temperature_range] - + temperature_range = np.arange(tmin, tmax, tstep) + free_energy = [dos.helmholtz_free_energy(structure=structure, t=temperature) for temperature in + temperature_range] # transfer the force constants to compute Grüneisen parameters? + phonon_doc = PhononBSDOSDoc(structure=structure, ph_bs=bs_symm_line, ph_dos=dos, + free_energy={"temp": temperature_range, "free_energy": free_energy}, + imaginary_modes=imaginary_modes) - phonon_doc = PhononBSDOSDoc(structure=structure, ph_bs=bs_symm_line, ph_dos=dos) - print(phonon_doc) return phonon_doc @@ -304,7 +316,7 @@ class PhononDisplacementMaker(BaseVaspMaker): name: str = "phonon static" - #TODO: test these values! + # TODO: test these values! # TODO: change smearing? input_set_generator: VaspInputSetGenerator = field( default_factory=lambda: StaticSetGenerator( diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index a8fef442c..d2a75ad26 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -32,7 +32,9 @@ class PhononBSDOSDoc(BaseModel): description="Phonon density of states object.", ) + free_energy_dict: dict = Field(None, description="dict that includes temperatures and free energies") - #TODO: add imaginary modes? + imaginary_modes: bool = Field(None, description="if true, structure has imaginay modes") + # TODO: add imaginary modes? - #TODO: add thermal properties? \ No newline at end of file + # TODO: add thermal properties? From c707bd31c9abb0782cd6e8c4025ea24baf8a9059 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 23 May 2022 18:24:15 +0200 Subject: [PATCH 04/73] further fixes along the workflow --- src/atomate2/vasp/flows/phonons.py | 10 ++++++++++ src/atomate2/vasp/jobs/phonons.py | 5 +++-- src/atomate2/vasp/schemas/phonons.py | 5 ++--- 3 files changed, 15 insertions(+), 5 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 847cfbf68..8df1de7be 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -80,6 +80,8 @@ class PhononMaker(Maker): bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker(TightRelaxMaker()) ) + # is the generaor here correct? + static_energy_maker: BaseVaspMaker | None = field(default_factory=StaticSetGenerator) generate_phonon_displacements_kwargs: dict = field(default_factory=dict) run_phonon_displacements_kwargs: dict = field(default_factory=dict) born_maker: BaseVaspMaker = field(default_factory=StaticSetGenerator) @@ -115,6 +117,7 @@ def make( if self.conventional: sga = SpacegroupAnalyzer(structure, symprec=self.symprec) structure = sga.get_conventional_standard_structure() + # generate the displacements displacements = generate_phonon_displacements(structure=structure, symprec=self.symprec, sym_reduce=self.sym_reduce, displacement=self.displacement, @@ -137,6 +140,12 @@ def make( born_job = StaticMaker(input_set_generator=self.born_maker).make(structure=structure) jobs.append(born_job) + # Computation of BORN charges + if self.static_energy_maker is None: + self.static_energy_maker = StaticSetGenerator(lepsilon=True) + static_job = StaticMaker(input_set_generator=self.static_energy_maker).make(structure=structure) + jobs.append(static_job) + # Currently we access forces via filepathes to avoid large data transfer phonon_collect = generate_frequencies_eigenvectors(structure=structure, @@ -146,6 +155,7 @@ def make( min_length=self.min_length, conventional=self.conventional, born_data=born_job.output.dir_name, + total_energy=static_job.output.output.energy, **self.generate_frequencies_eigenvectors_kwargs) jobs.append(phonon_collect) # # create a flow including all jobs for a phonon computation diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 6acb3fa06..b0252b927 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -135,6 +135,7 @@ def generate_phonon_displacements( def generate_frequencies_eigenvectors( structure: Structure, displacement_data: list[dict], + total_energy: float, born_data: str | Path = None, symprec: float = SETTINGS.SYMPREC, sym_reduce: bool = True, @@ -227,9 +228,9 @@ def generate_frequencies_eigenvectors( temperature_range] # transfer the force constants to compute Grüneisen parameters? - + formula_units = structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms phonon_doc = PhononBSDOSDoc(structure=structure, ph_bs=bs_symm_line, ph_dos=dos, - free_energy={"temp": temperature_range, "free_energy": free_energy}, + free_energy={"temp": temperature_range, "free_energy": free_energy, "total_energy": total_energy / formula_units}, imaginary_modes=imaginary_modes) return phonon_doc diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index d2a75ad26..29b2a1ae6 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -32,9 +32,8 @@ class PhononBSDOSDoc(BaseModel): description="Phonon density of states object.", ) - free_energy_dict: dict = Field(None, description="dict that includes temperatures and free energies") + free_energy_dict: dict = Field(None, + description="dict that includes temperatures and free energies in kJ/mol per formula unit") imaginary_modes: bool = Field(None, description="if true, structure has imaginay modes") - # TODO: add imaginary modes? - # TODO: add thermal properties? From 63f338d38c608cf19fb842eff8a0528370ff7c91 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 30 May 2022 15:32:24 +0200 Subject: [PATCH 05/73] make born optional and precommit --- src/atomate2/vasp/flows/phonons.py | 125 ++++++++++------ src/atomate2/vasp/jobs/phonons.py | 208 ++++++++++++++++----------- src/atomate2/vasp/schemas/phonons.py | 11 +- 3 files changed, 211 insertions(+), 133 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 8df1de7be..70a7fa4b7 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -12,10 +12,13 @@ from atomate2 import SETTINGS from atomate2.vasp.flows.core import DoubleRelaxMaker from atomate2.vasp.jobs.base import BaseVaspMaker -from atomate2.vasp.jobs.core import StaticMaker -from atomate2.vasp.jobs.core import TightRelaxMaker -from atomate2.vasp.jobs.phonons import PhononDisplacementMaker, generate_phonon_displacements, \ - run_phonon_displacements, generate_frequencies_eigenvectors +from atomate2.vasp.jobs.core import StaticMaker, TightRelaxMaker +from atomate2.vasp.jobs.phonons import ( + PhononDisplacementMaker, + generate_frequencies_eigenvectors, + generate_phonon_displacements, + run_phonon_displacements, +) from atomate2.vasp.sets.core import StaticSetGenerator __all__ = ["PhononMaker"] @@ -30,16 +33,18 @@ class PhononMaker(Maker): relaxation is performed to obtain a structure without forces on the atoms. Subsequently, supercells with one displaced atom are generated and accurate forces are computed for these structures. With the help of phonopy, these - forces are then converted into a dynamical matrix. To correct for polarization effects, - a correction of the dynamical matrix based on BORN charges can be performed. - Finally, phonon densities of states, phonon band structures and thermodynamic properties are computed. + forces are then converted into a dynamical matrix. To correct for polarization + effects, a correction of the dynamical matrix based on BORN charges can + be performed. Finally, phonon densities of states, phonon band structures + and thermodynamic properties are computed. .. Note:: It is heavily recommended to symmetrize the structure before passing it to - this flow. Otherwise, a different space group might be detected and too many displacement calculations - will be generated. - It is recommended to check the convergence parameters here and adjust them if necessary. The default might - not be strict enough for your specific case. + this flow. Otherwise, a different space group might be detected and too + many displacement calculations will be generated. + It is recommended to check the convergence parameters here and + adjust them if necessary. The default might not be strict enough + for your specific case. Parameters ---------- @@ -54,8 +59,9 @@ class PhononMaker(Maker): min_length: float min length of the supercell that will be build conventional: bool - if true, the supercell will be built from the conventional cell and all properties will be related - to the conventional cell + if true, the supercell will be built from the conventional + cell and all properties will be related + to the conventional cell bulk_relax_maker : .BaseVaspMaker or None A maker to perform a tight relaxation on the bulk. Set to ``None`` to skip the bulk relaxation @@ -80,18 +86,23 @@ class PhononMaker(Maker): bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker(TightRelaxMaker()) ) - # is the generaor here correct? - static_energy_maker: BaseVaspMaker | None = field(default_factory=StaticSetGenerator) + static_energy_maker: BaseVaspMaker | None = field( + default_factory=StaticSetGenerator + ) generate_phonon_displacements_kwargs: dict = field(default_factory=dict) run_phonon_displacements_kwargs: dict = field(default_factory=dict) - born_maker: BaseVaspMaker = field(default_factory=StaticSetGenerator) - phonon_displacement_maker: BaseVaspMaker = field(default_factory=PhononDisplacementMaker) + born_maker: BaseVaspMaker | None = field( + default_factory=lambda: StaticSetGenerator(lepsilon=True) + ) + phonon_displacement_maker: BaseVaspMaker = field( + default_factory=PhononDisplacementMaker + ) generate_frequencies_eigenvectors_kwargs: dict = field(default_factory=dict) def make( - self, - structure: Structure, - prev_vasp_dir: str | Path | None = None, + self, + structure: Structure, + prev_vasp_dir: str | Path | None = None, ): """ Make flow to calculate the elastic constant. @@ -119,44 +130,68 @@ def make( structure = sga.get_conventional_standard_structure() # generate the displacements - displacements = generate_phonon_displacements(structure=structure, symprec=self.symprec, - sym_reduce=self.sym_reduce, displacement=self.displacement, - min_length=self.min_length, - conventional=self.conventional, - **self.generate_phonon_displacements_kwargs) + displacements = generate_phonon_displacements( + structure=structure, + symprec=self.symprec, + sym_reduce=self.sym_reduce, + displacement=self.displacement, + min_length=self.min_length, + conventional=self.conventional, + **self.generate_phonon_displacements_kwargs, + ) jobs.append(displacements) # perform the phonon displacement calculations - vasp_displacement_calcs = run_phonon_displacements(displacements.output, - phonon_maker=self.phonon_displacement_maker, - **self.run_phonon_displacements_kwargs) + vasp_displacement_calcs = run_phonon_displacements( + displacements.output, + phonon_maker=self.phonon_displacement_maker, + **self.run_phonon_displacements_kwargs, + ) jobs.append(vasp_displacement_calcs) # Computation of BORN charges - if self.born_maker is None: - self.born_maker = StaticSetGenerator(lepsilon=True) - if not self.born_maker.lepsilon: - raise ValueError("born_maker must include lepsilon=True") - born_job = StaticMaker(input_set_generator=self.born_maker).make(structure=structure) - jobs.append(born_job) + if self.born_maker is not None: + born_job = StaticMaker(input_set_generator=self.born_maker).make( + structure=structure + ) + jobs.append(born_job) # Computation of BORN charges if self.static_energy_maker is None: - self.static_energy_maker = StaticSetGenerator(lepsilon=True) - static_job = StaticMaker(input_set_generator=self.static_energy_maker).make(structure=structure) + self.static_energy_maker = StaticSetGenerator() + static_job = StaticMaker(input_set_generator=self.static_energy_maker).make( + structure=structure + ) jobs.append(static_job) # Currently we access forces via filepathes to avoid large data transfer - phonon_collect = generate_frequencies_eigenvectors(structure=structure, - displacement_data=vasp_displacement_calcs.output, - symprec=self.symprec, sym_reduce=self.sym_reduce, - displacement=self.displacement, - min_length=self.min_length, - conventional=self.conventional, - born_data=born_job.output.dir_name, - total_energy=static_job.output.output.energy, - **self.generate_frequencies_eigenvectors_kwargs) + if self.born_maker is not None: + phonon_collect = generate_frequencies_eigenvectors( + structure=structure, + displacement_data=vasp_displacement_calcs.output, + symprec=self.symprec, + sym_reduce=self.sym_reduce, + displacement=self.displacement, + min_length=self.min_length, + conventional=self.conventional, + born_data=born_job.output.dir_name, + total_energy=static_job.output.output.energy, + **self.generate_frequencies_eigenvectors_kwargs, + ) + else: + phonon_collect = generate_frequencies_eigenvectors( + structure=structure, + displacement_data=vasp_displacement_calcs.output, + symprec=self.symprec, + sym_reduce=self.sym_reduce, + displacement=self.displacement, + min_length=self.min_length, + conventional=self.conventional, + born_data=None, + total_energy=static_job.output.output.energy, + **self.generate_frequencies_eigenvectors_kwargs, + ) jobs.append(phonon_collect) # # create a flow including all jobs for a phonon computation my_flow = Flow(jobs, phonon_collect.output) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index b0252b927..9a840e605 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -5,7 +5,6 @@ import tempfile from dataclasses import dataclass, field from pathlib import Path -from typing import List import numpy as np from jobflow import Flow, Response, job @@ -13,17 +12,19 @@ from phonopy.interface.vasp import get_born_vasprunxml, parse_set_of_forces from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections from phonopy.units import VaspToTHz -from pymatgen.analysis.elasticity import ( - Deformation, -) from pymatgen.core import Structure -from pymatgen.io.phonopy import get_ph_bs_symm_line -from pymatgen.io.phonopy import get_ph_dos -from pymatgen.io.phonopy import get_pmg_structure, get_phonopy_structure +from pymatgen.io.phonopy import ( + get_ph_bs_symm_line, + get_ph_dos, + get_phonopy_structure, + get_pmg_structure, +) from pymatgen.io.vasp import Kpoints from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from pymatgen.symmetry.bandstructure import HighSymmKpath -from pymatgen.transformations.advanced_transformations import CubicSupercellTransformation +from pymatgen.transformations.advanced_transformations import ( + CubicSupercellTransformation, +) from atomate2 import SETTINGS from atomate2.vasp.jobs.base import BaseVaspMaker @@ -37,35 +38,39 @@ "generate_phonon_displacements", "run_phonon_displacements", "generate_frequencies_eigenvectors", - "PhononDisplacementMaker" + "PhononDisplacementMaker", ] -def get_phonon_object(displacement, min_length, structure, sym_reduce, symprec, conventional): +def get_phonon_object( + displacement, min_length, structure, sym_reduce, symprec, conventional +): transformation = CubicSupercellTransformation(min_length=min_length) transformation.apply_transformation(structure=structure) supercell_matrix = transformation.transformation_matrix.tolist() cell = get_phonopy_structure(structure) if not conventional: - phonon = Phonopy(cell, - supercell_matrix, - primitive_matrix=[[1.0, 0.0, 0.0], - [0.0, 1.0, 0.0], - [0.0, 0.0, 1.0]], - factor=VaspToTHz, - symprec=symprec, - is_symmetry=sym_reduce) + phonon = Phonopy( + cell, + supercell_matrix, + primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], + factor=VaspToTHz, + symprec=symprec, + is_symmetry=sym_reduce, + ) else: spa = SpacegroupAnalyzer(structure) matrix = spa.get_conventional_to_primitive_transformation_matrix() - phonon = Phonopy(cell, - supercell_matrix, - primitive_matrix=matrix, - factor=VaspToTHz, - symprec=symprec, - is_symmetry=sym_reduce) + phonon = Phonopy( + cell, + supercell_matrix, + primitive_matrix=matrix, + factor=VaspToTHz, + symprec=symprec, + is_symmetry=sym_reduce, + ) phonon.generate_displacements(distance=displacement) return phonon @@ -92,12 +97,12 @@ def get_kpath(structure: Structure, **kpath_kwargs): # TODO: check all parameters again @job def generate_phonon_displacements( - structure: Structure, - displacement: float = 0.01, - min_length: float = 4.0, - conventional: bool = False, - symprec: float = SETTINGS.SYMPREC, - sym_reduce: bool = True, + structure: Structure, + displacement: float = 0.01, + min_length: float = 4.0, + conventional: bool = False, + symprec: float = SETTINGS.SYMPREC, + sym_reduce: bool = True, ): """ Generate elastic deformations. @@ -121,8 +126,14 @@ def generate_phonon_displacements( A list of diplacements. """ # TODO: use functions from pymatgen instead? - phonon = get_phonon_object(displacement=displacement, min_length=min_length, structure=structure, - sym_reduce=sym_reduce, symprec=symprec, conventional=conventional) + phonon = get_phonon_object( + displacement=displacement, + min_length=min_length, + structure=structure, + sym_reduce=sym_reduce, + symprec=symprec, + conventional=conventional, + ) supercells = phonon.supercells_with_displacements displacements = [] @@ -133,21 +144,21 @@ def generate_phonon_displacements( @job(output_schema=PhononBSDOSDoc) def generate_frequencies_eigenvectors( - structure: Structure, - displacement_data: list[dict], - total_energy: float, - born_data: str | Path = None, - symprec: float = SETTINGS.SYMPREC, - sym_reduce: bool = True, - displacement: float = 0.01, - min_length: float = 20, - conventional: bool = False, - npoints_band: int = 100, - kpoint_density_dos: int = 7000, - tol_imaginary_modes: float = 1e-5, - tmin=0, - tmax=500, - tstep=10 + structure: Structure, + displacement_data: list[dict], + total_energy: float, + born_data: str | Path = None, + symprec: float = SETTINGS.SYMPREC, + sym_reduce: bool = True, + displacement: float = 0.01, + min_length: float = 20, + conventional: bool = False, + npoints_band: int = 100, + kpoint_density_dos: int = 7000, + tol_imaginary_modes: float = 1e-5, + tmin=0, + tmax=500, + tstep=10, ): """ Compute phonon band structures and density of states. @@ -158,18 +169,28 @@ def generate_frequencies_eigenvectors( """ # get phonon object from phonopy with correct settings again - phonon = get_phonon_object(displacement=displacement, min_length=min_length, structure=structure, - sym_reduce=sym_reduce, symprec=symprec, conventional=conventional) + phonon = get_phonon_object( + displacement=displacement, + min_length=min_length, + structure=structure, + sym_reduce=sym_reduce, + symprec=symprec, + conventional=conventional, + ) # can we instead use forces from the previous calculations? forces_filenames = [] # Vasprunxml is missing each time - for displacement in displacement_data: + for displacement_datum in displacement_data: # incompressed files should be handled as well - forces_filenames.append(str(Path(displacement["job_dir"]) / "vasprun.xml.gz").split(":")[1]) + forces_filenames.append( + str(Path(displacement_datum["job_dir"]) / "vasprun.xml.gz").split(":")[1] + ) - set_of_forces = parse_set_of_forces(num_atoms=get_pmg_structure(phonon.supercell).num_sites, - forces_filenames=forces_filenames) + set_of_forces = parse_set_of_forces( + num_atoms=get_pmg_structure(phonon.supercell).num_sites, + forces_filenames=forces_filenames, + ) phonon.produce_force_constants(forces=set_of_forces) # for some reason server address will be included in the path? @@ -181,35 +202,44 @@ def generate_frequencies_eigenvectors( if born_data is not None: if not conventional: # Could also be the diret output of the born part? - borns, epsilon, atom_indices = get_born_vasprunxml(str(Path(born_data) / "vasprun.xml.gz").split(":")[1], - symprec=symprec, - primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, .0], - [0.0, 0.0, 1.]], - supercell_matrix=phonon.supercell_matrix) + borns, epsilon, atom_indices = get_born_vasprunxml( + str(Path(born_data) / "vasprun.xml.gz").split(":")[1], + symprec=symprec, + primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], + supercell_matrix=phonon.supercell_matrix, + ) else: - borns, epsilon, atom_indices = get_born_vasprunxml(str(Path(born_data) / "vasprun.xml.gz").split(":")[1], - symprec=symprec, - primitive_matrix=matrix, - supercell_matrix=phonon.supercell_matrix) - - if not np.allclose(borns, [[0.0000, 0.000, 0.000], [0.000, 0.000, 0.000], [0.000, 0.000, 0.000]]): + borns, epsilon, atom_indices = get_born_vasprunxml( + str(Path(born_data) / "vasprun.xml.gz").split(":")[1], + symprec=symprec, + primitive_matrix=matrix, + supercell_matrix=phonon.supercell_matrix, + ) + + if not np.allclose( + borns, + [[0.0000, 0.000, 0.000], [0.000, 0.000, 0.000], [0.000, 0.000, 0.000]], + ): born_data = None phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} # get phonon band structure - tempfilename = tempfile.gettempprefix() + '.yaml' + tempfilename = tempfile.gettempprefix() + ".yaml" kpath_dict, kpath_concrete = get_kpath(structure) - qpoints, connections = get_band_qpoints_and_path_connections(kpath_concrete, npoints=npoints_band) + qpoints, connections = get_band_qpoints_and_path_connections( + kpath_concrete, npoints=npoints_band + ) phonon.run_band_structure(qpoints, path_connections=connections) - phonon.write_yaml_band_structure( - filename=tempfilename) + phonon.write_yaml_band_structure(filename=tempfilename) bs_symm_line = get_ph_bs_symm_line(tempfilename, labels_dict=kpath_dict) # get phonon density of states - tempfilename = tempfile.gettempprefix() + '.yaml' - kpoint = Kpoints.automatic_density(structure=structure, kppa=kpoint_density_dos, force_gamma=True) + tempfilename = tempfile.gettempprefix() + ".yaml" + kpoint = Kpoints.automatic_density( + structure=structure, kppa=kpoint_density_dos, force_gamma=True + ) phonon.run_mesh(kpoint.kpts[0]) phonon.run_total_dos() phonon.write_total_dos(filename=tempfilename) @@ -220,26 +250,37 @@ def generate_frequencies_eigenvectors( # add a free energy document? imaginary_modes = bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) - zero_point_energy = dos.zero_point_energy(structure=structure) - # add tmin tmax tstep temperature_range = np.arange(tmin, tmax, tstep) - free_energy = [dos.helmholtz_free_energy(structure=structure, t=temperature) for temperature in - temperature_range] + free_energy = [ + dos.helmholtz_free_energy(structure=structure, t=temperature) + for temperature in temperature_range + ] # transfer the force constants to compute Grüneisen parameters? - formula_units = structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms - phonon_doc = PhononBSDOSDoc(structure=structure, ph_bs=bs_symm_line, ph_dos=dos, - free_energy={"temp": temperature_range, "free_energy": free_energy, "total_energy": total_energy / formula_units}, - imaginary_modes=imaginary_modes) + formula_units = ( + structure.composition.num_atoms + / structure.composition.reduced_composition.num_atoms + ) + phonon_doc = PhononBSDOSDoc( + structure=structure, + ph_bs=bs_symm_line, + ph_dos=dos, + free_energy={ + "temp": temperature_range, + "free_energy": free_energy, + "total_energy": total_energy / formula_units, + }, + imaginary_modes=imaginary_modes, + ) return phonon_doc @job def run_phonon_displacements( - displacements, - phonon_maker: BaseVaspMaker = None, + displacements, + phonon_maker: BaseVaspMaker = None, ): """ Run elastic deformations. @@ -263,9 +304,7 @@ def run_phonon_displacements( phonon_runs = [] outputs = [] for i, displacement in enumerate(displacements): - phonon_job = phonon_maker.make( - displacement - ) + phonon_job = phonon_maker.make(displacement) phonon_job.append_name(f" {i + 1}/{len(displacements)}") phonon_runs.append(phonon_job) @@ -288,7 +327,8 @@ class PhononDisplacementMaker(BaseVaspMaker): """ Maker to perform an static calculation as a part of the finite displacement method. - The input set is for a static run with tighter convergence parameters. Both the k-point mesh density and convergence parameters + The input set is for a static run with tighter convergence parameters. + Both the k-point mesh density and convergence parameters are stricter than a normal relaxation. Parameters diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 29b2a1ae6..d851f505c 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -32,8 +32,11 @@ class PhononBSDOSDoc(BaseModel): description="Phonon density of states object.", ) - free_energy_dict: dict = Field(None, - description="dict that includes temperatures and free energies in kJ/mol per formula unit") - - imaginary_modes: bool = Field(None, description="if true, structure has imaginay modes") + free_energy_dict: dict = Field( + None, + description="dict that includes temperatures and free energies in kJ/mol per formula unit", + ) + imaginary_modes: bool = Field( + None, description="if true, structure has imaginay modes" + ) From ce74c4102e3ed835a55ef204471fe2527582b980 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 31 May 2022 22:53:05 +0200 Subject: [PATCH 06/73] switch to transfer via output --- src/atomate2/vasp/flows/phonons.py | 32 +++++++- src/atomate2/vasp/jobs/phonons.py | 119 ++++++++++++++++++----------- 2 files changed, 105 insertions(+), 46 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 70a7fa4b7..5fdd4e251 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -77,6 +77,8 @@ class PhononMaker(Maker): Keyword arguments passed to :obj:`generate_frequencies_eigenvectors`. """ + # TODO: add some unit conversion factors + # to easily use other codes to compute phonons? name: str = "phonon" sym_reduce: bool = True symprec: float = SETTINGS.SYMPREC @@ -114,6 +116,27 @@ def make( prev_vasp_dir : str or Path or None A previous vasp calculation directory to use for copying outputs. """ + # TODO: check how magnetic structures are treated? + # only ferromagnetic settings? + # Add keyword to remove magnetisation overall? + # TODO: does the convenional option really lead + # to the correct primitive cell that agrees with kpath? + # TODO: add more flexibility, allow other codes + # -> different conversion factors in phonopy needed + # TODO: check if there is a better way to access + # born charges than via outcar["born"]? + # TODO: make sure all parameters are tight enough + # for phonons! Cross-check with A.B. workflow + # TODO: add option to change kpath scheme + # (if not possible yet) + # TODO: can we add some kind of convergence test? + # TODO: can we get rid of the dependency + # on a phonopy function not part of the API? + # TODO: switch off charge creation for + # static phonon runs -> too much data + # TODO: potentially improve supercell transformation - + # does not always find cell with lattice parameters close to + # 90 jobs = [] # convert to primitive cell @@ -175,7 +198,9 @@ def make( displacement=self.displacement, min_length=self.min_length, conventional=self.conventional, - born_data=born_job.output.dir_name, + # born_data=born_job.output.dir_name, + epsilon_static=born_job.output.calcs_reversed[0].output.epsilon_static, + born=born_job.output.calcs_reversed[0].output.outcar["born"], total_energy=static_job.output.output.energy, **self.generate_frequencies_eigenvectors_kwargs, ) @@ -188,10 +213,13 @@ def make( displacement=self.displacement, min_length=self.min_length, conventional=self.conventional, - born_data=None, + # born_data=None, + epsilon_static=None, + born=None, total_energy=static_job.output.output.energy, **self.generate_frequencies_eigenvectors_kwargs, ) + jobs.append(phonon_collect) # # create a flow including all jobs for a phonon computation my_flow = Flow(jobs, phonon_collect.output) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 9a840e605..e8513ee5c 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -4,13 +4,12 @@ import logging import tempfile from dataclasses import dataclass, field -from pathlib import Path import numpy as np from jobflow import Flow, Response, job from phonopy import Phonopy -from phonopy.interface.vasp import get_born_vasprunxml, parse_set_of_forces from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections +from phonopy.structure.symmetry import elaborate_borns_and_epsilon from phonopy.units import VaspToTHz from pymatgen.core import Structure from pymatgen.io.phonopy import ( @@ -20,6 +19,7 @@ get_pmg_structure, ) from pymatgen.io.vasp import Kpoints +from pymatgen.phonon.plotter import PhononBSPlotter, PhononDosPlotter from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from pymatgen.symmetry.bandstructure import HighSymmKpath from pymatgen.transformations.advanced_transformations import ( @@ -27,6 +27,7 @@ ) from atomate2 import SETTINGS +from atomate2.common.schemas.math import Matrix3D from atomate2.vasp.jobs.base import BaseVaspMaker from atomate2.vasp.schemas.phonons import PhononBSDOSDoc from atomate2.vasp.sets.base import VaspInputSetGenerator @@ -147,7 +148,9 @@ def generate_frequencies_eigenvectors( structure: Structure, displacement_data: list[dict], total_energy: float, - born_data: str | Path = None, + # born_data: str | Path = None, + epsilon_static: Matrix3D = None, + born: Matrix3D = None, symprec: float = SETTINGS.SYMPREC, sym_reduce: bool = True, displacement: float = 0.01, @@ -177,55 +180,77 @@ def generate_frequencies_eigenvectors( symprec=symprec, conventional=conventional, ) - - # can we instead use forces from the previous calculations? - forces_filenames = [] - # Vasprunxml is missing each time + set_of_forces = [] for displacement_datum in displacement_data: - # incompressed files should be handled as well - forces_filenames.append( - str(Path(displacement_datum["job_dir"]) / "vasprun.xml.gz").split(":")[1] - ) - - set_of_forces = parse_set_of_forces( - num_atoms=get_pmg_structure(phonon.supercell).num_sites, - forces_filenames=forces_filenames, - ) - + # old implementation based on files + # forces_filenames.append( + # str(Path(displacement_datum["job_dir"]) / "vasprun.xml.gz").split(":")[1] + # ) + set_of_forces.append(np.array(displacement_datum["forces"])) + + # set_of_forces = parse_set_of_forces( + # num_atoms=get_pmg_structure(phonon.supercell).num_sites, + # forces_filenames=forces_filenames, + # ) + + # print(set_of_forces[0]) + # print(displacement_data[0]["forces"]) phonon.produce_force_constants(forces=set_of_forces) - # for some reason server address will be included in the path? - # deal with uncompressed files - # phonon._force_constants ? + spa = SpacegroupAnalyzer(structure) matrix = spa.get_conventional_to_primitive_transformation_matrix() - if born_data is not None: + # via files instead? + # if born_data is not None: + # if not conventional: + # # Could also be the direct output of the born part? + # borns, epsilon, atom_indices = get_born_vasprunxml( + # str(Path(born_data) / "vasprun.xml.gz").split(":")[1], + # symprec=symprec, + # primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], + # supercell_matrix=phonon.supercell_matrix, + # ) + # + # else: + # borns, epsilon, atom_indices = get_born_vasprunxml( + # str(Path(born_data) / "vasprun.xml.gz").split(":")[1], + # symprec=symprec, + # primitive_matrix=matrix, + # supercell_matrix=phonon.supercell_matrix, + # ) + # print("From Phonopy") + # print(borns) + # print(epsilon) + # + # print("From atomate2") + # print(epsilon_static) + # print(born) + if born is not None: if not conventional: - # Could also be the diret output of the born part? - borns, epsilon, atom_indices = get_born_vasprunxml( - str(Path(born_data) / "vasprun.xml.gz").split(":")[1], - symprec=symprec, - primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], - supercell_matrix=phonon.supercell_matrix, - ) - + primitive = [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] else: - borns, epsilon, atom_indices = get_born_vasprunxml( - str(Path(born_data) / "vasprun.xml.gz").split(":")[1], - symprec=symprec, - primitive_matrix=matrix, - supercell_matrix=phonon.supercell_matrix, - ) - - if not np.allclose( - borns, - [[0.0000, 0.000, 0.000], [0.000, 0.000, 0.000], [0.000, 0.000, 0.000]], - ): - born_data = None - phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} + primitive = matrix + # use function from phonopy to symmetrize and extract correct born information + borns, epsilon, atom_indices = elaborate_borns_and_epsilon( + ucell=get_phonopy_structure(structure), + borns=np.array(born), + epsilon=np.array(epsilon_static), + symprec=symprec, + primitive_matrix=primitive, + supercell_matrix=phonon.supercell_matrix, + ) + + # print(borns) + # print(epsilon) + + # we should add a parameter so that this + # factor can be easily switched to other codes! + + phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} # get phonon band structure tempfilename = tempfile.gettempprefix() + ".yaml" + tempfilename = "band.yaml" kpath_dict, kpath_concrete = get_kpath(structure) qpoints, connections = get_band_qpoints_and_path_connections( kpath_concrete, npoints=npoints_band @@ -234,9 +259,13 @@ def generate_frequencies_eigenvectors( phonon.run_band_structure(qpoints, path_connections=connections) phonon.write_yaml_band_structure(filename=tempfilename) bs_symm_line = get_ph_bs_symm_line(tempfilename, labels_dict=kpath_dict) + new_plotter = PhononBSPlotter(bs=bs_symm_line) + new_plotter.save_plot("band.eps", img_format="eps", units="THz") + # get plots # get phonon density of states tempfilename = tempfile.gettempprefix() + ".yaml" + tempfilename = "dos.yaml" kpoint = Kpoints.automatic_density( structure=structure, kppa=kpoint_density_dos, force_gamma=True ) @@ -244,8 +273,9 @@ def generate_frequencies_eigenvectors( phonon.run_total_dos() phonon.write_total_dos(filename=tempfilename) dos = get_ph_dos(tempfilename) - - # we need the total energy of the structure as well! + new_plotter_dos = PhononDosPlotter() + new_plotter_dos.add_dos(label="total", dos=dos) + new_plotter_dos.save_plot(filename="dos.eps", img_format="eps", units="THz") # add a free energy document? imaginary_modes = bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) @@ -314,6 +344,7 @@ def run_phonon_displacements( "displacement_number": i, "uuid": phonon_job.output.uuid, "job_dir": phonon_job.output.dir_name, + "forces": phonon_job.output.output.forces, } outputs.append(output) From b113c707aee284f6dfc831b088ebbbc7bb8801c8 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 9 Jun 2022 16:00:38 +0200 Subject: [PATCH 07/73] pass precommit --- src/atomate2/vasp/flows/phonons.py | 160 ++++++++++----- src/atomate2/vasp/jobs/phonons.py | 309 +++++++++++++---------------- 2 files changed, 241 insertions(+), 228 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 5fdd4e251..4a2de95e1 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -7,19 +7,22 @@ from jobflow import Flow, Maker from pymatgen.core.structure import Structure -from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from atomate2 import SETTINGS +from atomate2.common.schemas.math import Matrix3D from atomate2.vasp.flows.core import DoubleRelaxMaker from atomate2.vasp.jobs.base import BaseVaspMaker -from atomate2.vasp.jobs.core import StaticMaker, TightRelaxMaker +from atomate2.vasp.jobs.core import DielectricMaker, StaticMaker, TightRelaxMaker from atomate2.vasp.jobs.phonons import ( PhononDisplacementMaker, generate_frequencies_eigenvectors, generate_phonon_displacements, + get_phonon_object, + get_supercell_size, run_phonon_displacements, + structure_to_conventional, + structure_to_primitive, ) -from atomate2.vasp.sets.core import StaticSetGenerator __all__ = ["PhononMaker"] @@ -58,10 +61,27 @@ class PhononMaker(Maker): displacement distance for phonons min_length: float min length of the supercell that will be build - conventional: bool - if true, the supercell will be built from the conventional - cell and all properties will be related - to the conventional cell + supercell_matrix: list + instead of min_length, also a supercell_matrix can + be given, e.g. [[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0] + use_primitive_standard_structure: bool + this will enforce to start the phonon computation + from the primitive standard structure + according to Setyawan, W., & Curtarolo, S. (2010). + High-throughput electronic band structure calculations: + Challenges and tools. Computational Materials Science, + 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010. + This makes it possible to use certain k-path definitions + with this workflow. Otherwise, we must rely on seekpath + use_conventional_standard_structure: bool + this will enforce to start the phonon computation + from the conventional standard structure + according to Setyawan, W., & Curtarolo, S. (2010). + High-throughput electronic band structure calculations: + Challenges and tools. Computational Materials Science, + 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010. + We will however use seekpath and primitive structures + from phonopy to compute the phonon band structure bulk_relax_maker : .BaseVaspMaker or None A maker to perform a tight relaxation on the bulk. Set to ``None`` to skip the bulk relaxation @@ -71,10 +91,23 @@ class PhononMaker(Maker): Keyword arguments passed to :obj:`run_phonon_displacements__kwargs`. born_maker: .BaseVaspMaker or None Maker to compute the BORN charges. + born_manual: Matrix3D + Instead of recomputing born charges and epsilon, + these values can also be provided manually. born_maker has to + be None + epsilon_static_manual: Matrix3D + Instead of recomputing born charges and epsilon, + these values can also be provided manually. born_maker has to + be None phonon_displacement_maker : .BaseVaspMaker or None Maker used to compute the forces for a supercell. generate_frequencies_eigenvectors_kwargs : dict Keyword arguments passed to :obj:`generate_frequencies_eigenvectors`. + kpath_scheme: str + scheme to generate kpoints. Please be aware t + hat you can only use seekpath with any kind of cell + code: str + determines the dft code. currently only vasp is implemented """ # TODO: add some unit conversion factors @@ -83,23 +116,25 @@ class PhononMaker(Maker): sym_reduce: bool = True symprec: float = SETTINGS.SYMPREC displacement: float = 0.01 - min_length: float = 20.0 - conventional: bool = False + min_length: float | None = 20.0 + supercell_matrix: list | None = None + use_primitive_standard_structure: bool = False + use_conventional_standard_structure: bool = False bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker(TightRelaxMaker()) ) - static_energy_maker: BaseVaspMaker | None = field( - default_factory=StaticSetGenerator - ) + static_energy_maker: BaseVaspMaker | None = field(default_factory=StaticMaker) generate_phonon_displacements_kwargs: dict = field(default_factory=dict) run_phonon_displacements_kwargs: dict = field(default_factory=dict) - born_maker: BaseVaspMaker | None = field( - default_factory=lambda: StaticSetGenerator(lepsilon=True) - ) + born_maker: BaseVaspMaker | None = field(default_factory=DielectricMaker) + born_manual: Matrix3D | None = None + epsilon_static_manual: Matrix3D | None = None phonon_displacement_maker: BaseVaspMaker = field( default_factory=PhononDisplacementMaker ) generate_frequencies_eigenvectors_kwargs: dict = field(default_factory=dict) + kpath_scheme: str = "seekpath" + code: str = "vasp" def make( self, @@ -118,9 +153,6 @@ def make( """ # TODO: check how magnetic structures are treated? # only ferromagnetic settings? - # Add keyword to remove magnetisation overall? - # TODO: does the convenional option really lead - # to the correct primitive cell that agrees with kpath? # TODO: add more flexibility, allow other codes # -> different conversion factors in phonopy needed # TODO: check if there is a better way to access @@ -137,57 +169,81 @@ def make( # TODO: potentially improve supercell transformation - # does not always find cell with lattice parameters close to # 90 + if ( + not self.use_primitive_standard_structure + and self.kpath_scheme != "seekpath" + ): + # TODO: make it a warning? + raise ValueError( + "You can only use other kpath schemes with the primitive standard structure" + ) + if self.kpath_scheme not in []: + raise ValueError("kpath scheme is not implemented") + jobs = [] - # convert to primitive cell - sga = SpacegroupAnalyzer(structure, symprec=self.symprec) - structure = sga.get_primitive_standard_structure() + if self.use_primitive_standard_structure: + # These structures are compatible with many + # of the kpath algorithms that are used for Materials Project + prim_job = structure_to_primitive(structure, self.symprec) + jobs.append(prim_job) + structure = prim_job.output + elif self.use_conventional_standard_structure: + # it could be beneficial to use conventional + # standard structures to arrive faster at supercells with right + # angels + conv_job = structure_to_conventional(structure, self.symprec) + jobs.append(conv_job) + structure = conv_job.output + + # add a job to get the supercell size + if self.min_length is not None: + # currently also trying another algorithm + # to arrive at the supercell (based on ase) + supercell_job = get_supercell_size(structure) + jobs.append(supercell_job) + self.supercell_matrix = supercell_job.output if self.bulk_relax_maker is not None: # optionally relax the structure bulk = self.bulk_relax_maker.make(structure, prev_vasp_dir=prev_vasp_dir) jobs.append(bulk) structure = bulk.output.structure - if self.conventional: - sga = SpacegroupAnalyzer(structure, symprec=self.symprec) - structure = sga.get_conventional_standard_structure() - # generate the displacements - displacements = generate_phonon_displacements( + # get a phonon object from phonopy + job_phonon = get_phonon_object( structure=structure, - symprec=self.symprec, - sym_reduce=self.sym_reduce, + supercell_matrix=self.supercell_matrix, displacement=self.displacement, - min_length=self.min_length, - conventional=self.conventional, - **self.generate_phonon_displacements_kwargs, + sym_reduce=self.sym_reduce, + symprec=self.symprec, + use_standard_primitive=self.use_primitive_standard_structure, + code=self.code, ) + jobs.append(job_phonon) + phonopy_object = job_phonon + # generate the displacements with the phonon object + displacements = generate_phonon_displacements(phonopy_object) jobs.append(displacements) # perform the phonon displacement calculations vasp_displacement_calcs = run_phonon_displacements( - displacements.output, + displacements=displacements.output, + structure=structure, + supercell_matrix=self.supercell_matrix, phonon_maker=self.phonon_displacement_maker, - **self.run_phonon_displacements_kwargs, ) jobs.append(vasp_displacement_calcs) # Computation of BORN charges if self.born_maker is not None: - born_job = StaticMaker(input_set_generator=self.born_maker).make( - structure=structure - ) + born_job = self.born_maker.make(structure) jobs.append(born_job) - # Computation of BORN charges - if self.static_energy_maker is None: - self.static_energy_maker = StaticSetGenerator() - static_job = StaticMaker(input_set_generator=self.static_energy_maker).make( - structure=structure - ) - jobs.append(static_job) - - # Currently we access forces via filepathes to avoid large data transfer + # Computation of static energy + if self.static_energy_maker is not None: + static_job = self.static_energy_maker.make(structure=structure) + jobs.append(static_job) if self.born_maker is not None: phonon_collect = generate_frequencies_eigenvectors( @@ -196,12 +252,12 @@ def make( symprec=self.symprec, sym_reduce=self.sym_reduce, displacement=self.displacement, - min_length=self.min_length, - conventional=self.conventional, - # born_data=born_job.output.dir_name, epsilon_static=born_job.output.calcs_reversed[0].output.epsilon_static, + # TODO: could "born" also be added to the + # standard outputs? currently, this is vasp specific! born=born_job.output.calcs_reversed[0].output.outcar["born"], total_energy=static_job.output.output.energy, + kpath_scheme=self.kpath_scheme, **self.generate_frequencies_eigenvectors_kwargs, ) else: @@ -211,12 +267,10 @@ def make( symprec=self.symprec, sym_reduce=self.sym_reduce, displacement=self.displacement, - min_length=self.min_length, - conventional=self.conventional, - # born_data=None, - epsilon_static=None, - born=None, + epsilon_static=self.epsilon_static_manual, + born=self.born_manuals, total_energy=static_job.output.output.energy, + kpath_scheme=self.kpath_scheme, **self.generate_frequencies_eigenvectors_kwargs, ) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index e8513ee5c..aa3c19b56 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -2,7 +2,6 @@ import copy import logging -import tempfile from dataclasses import dataclass, field import numpy as np @@ -22,11 +21,11 @@ from pymatgen.phonon.plotter import PhononBSPlotter, PhononDosPlotter from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from pymatgen.symmetry.bandstructure import HighSymmKpath +from pymatgen.symmetry.kpath import KPathSeek from pymatgen.transformations.advanced_transformations import ( CubicSupercellTransformation, ) -from atomate2 import SETTINGS from atomate2.common.schemas.math import Matrix3D from atomate2.vasp.jobs.base import BaseVaspMaker from atomate2.vasp.schemas.phonons import PhononBSDOSDoc @@ -36,6 +35,8 @@ logger = logging.getLogger(__name__) __all__ = [ + "structure_to_primitive", + "structure_to_conventional", "generate_phonon_displacements", "run_phonon_displacements", "generate_frequencies_eigenvectors", @@ -43,99 +44,80 @@ ] -def get_phonon_object( - displacement, min_length, structure, sym_reduce, symprec, conventional -): +@job +def structure_to_primitive(structure, symprec): + sga = SpacegroupAnalyzer(structure, symprec=symprec) + return sga.get_primitive_standard_structure() + + +@job +def structure_to_conventional(structure: Structure, symprec: float): + sga = SpacegroupAnalyzer(structure, symprec=symprec) + return sga.get_conventional_standard_structure() + + +# TODO: maybe add an alternative algorithm +@job +def get_supercell_size(structure: Structure, min_length: float): transformation = CubicSupercellTransformation(min_length=min_length) transformation.apply_transformation(structure=structure) supercell_matrix = transformation.transformation_matrix.tolist() + return supercell_matrix + + +@job +def get_phonon_object( + structure: Structure, + supercell_matrix: np.array, + displacement: float, + sym_reduce: bool, + symprec: float, + use_standard_primitive: bool, + code: str, +): + if code == "vasp": + factor = VaspToTHz + # TODO: add other codes? cell = get_phonopy_structure(structure) - if not conventional: + if use_standard_primitive: phonon = Phonopy( cell, supercell_matrix, primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], - factor=VaspToTHz, + factor=factor, symprec=symprec, is_symmetry=sym_reduce, ) else: - spa = SpacegroupAnalyzer(structure) - matrix = spa.get_conventional_to_primitive_transformation_matrix() - phonon = Phonopy( cell, supercell_matrix, - primitive_matrix=matrix, - factor=VaspToTHz, + primitive_matrix="auto", + factor=factor, symprec=symprec, is_symmetry=sym_reduce, ) - phonon.generate_displacements(distance=displacement) return phonon -# check if this can also be replaced with something better -def get_kpath(structure: Structure, **kpath_kwargs): - """ - get high-symmetry points in k-space - Args: - structure: Structure Object - Returns: - """ - highsymmkpath = HighSymmKpath(structure, **kpath_kwargs) - kpath = highsymmkpath.kpath - path = copy.deepcopy(kpath["path"]) - - for ilabelset, labelset in enumerate(kpath["path"]): - for ilabel, label in enumerate(labelset): - path[ilabelset][ilabel] = kpath["kpoints"][label] - return kpath["kpoints"], path - - -# TODO: check all parameters again @job -def generate_phonon_displacements( - structure: Structure, - displacement: float = 0.01, - min_length: float = 4.0, - conventional: bool = False, - symprec: float = SETTINGS.SYMPREC, - sym_reduce: bool = True, -): +def generate_phonon_displacements(phonopy_object): """ - Generate elastic deformations. + Generate phonon displacements. Parameters ---------- - structure : Structure - A pymatgen structure object. - displacement : float - The displacement to be applied to the structure. - min_length : float - minimum supercell size. - symprec : float - The symprec to use for the spacegroup analyzer. - sym_reduce : bool - Whether to reduce the symmetry of the structure. + phonopy_object: Phonopy_object Returns ------- List[Deformation] - A list of diplacements. + A list of displacements. """ - # TODO: use functions from pymatgen instead? - phonon = get_phonon_object( - displacement=displacement, - min_length=min_length, - structure=structure, - sym_reduce=sym_reduce, - symprec=symprec, - conventional=conventional, - ) - supercells = phonon.supercells_with_displacements + + supercells = phonopy_object.supercells_with_displacements displacements = [] for cell in supercells: @@ -146,22 +128,21 @@ def generate_phonon_displacements( @job(output_schema=PhononBSDOSDoc) def generate_frequencies_eigenvectors( structure: Structure, - displacement_data: list[dict], + phonon, + displacement_data: dict[str, list], total_energy: float, - # born_data: str | Path = None, epsilon_static: Matrix3D = None, born: Matrix3D = None, - symprec: float = SETTINGS.SYMPREC, - sym_reduce: bool = True, - displacement: float = 0.01, - min_length: float = 20, - conventional: bool = False, + code: str = "vasp", + kpath_scheme="seekpath", npoints_band: int = 100, kpoint_density_dos: int = 7000, tol_imaginary_modes: float = 1e-5, tmin=0, tmax=500, tstep=10, + units="THz", + img_format="eps", ): """ Compute phonon band structures and density of states. @@ -170,115 +151,86 @@ def generate_frequencies_eigenvectors( ---------- """ - # get phonon object from phonopy with correct settings again - - phonon = get_phonon_object( - displacement=displacement, - min_length=min_length, - structure=structure, - sym_reduce=sym_reduce, - symprec=symprec, - conventional=conventional, - ) - set_of_forces = [] - for displacement_datum in displacement_data: - # old implementation based on files - # forces_filenames.append( - # str(Path(displacement_datum["job_dir"]) / "vasprun.xml.gz").split(":")[1] - # ) - set_of_forces.append(np.array(displacement_datum["forces"])) - - # set_of_forces = parse_set_of_forces( - # num_atoms=get_pmg_structure(phonon.supercell).num_sites, - # forces_filenames=forces_filenames, - # ) - - # print(set_of_forces[0]) - # print(displacement_data[0]["forces"]) + # TODO: move his part to another class? + def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): + """ + get high-symmetry points in k-space + Args: + structure: Structure Object + Returns: + """ + + if kpath_scheme in [ + "setyawan_curtarolo", + "hinuma", + "latimer_munro", + "all_pymatgen", + ]: + if kpath_scheme == "all_pymatgen": + kpath_scheme = "all" + highsymmkpath = HighSymmKpath( + structure, path_type=kpath_scheme, **kpath_kwargs + ) + kpath = highsymmkpath.kpath + elif kpath_scheme == "seekpath": + highsymmkpath = KPathSeek(structure, **kpath_kwargs) + kpath = highsymmkpath._kpath + + path = copy.deepcopy(kpath["path"]) + + for ilabelset, labelset in enumerate(kpath["path"]): + for ilabel, label in enumerate(labelset): + path[ilabelset][ilabel] = kpath["kpoints"][label] + return kpath["kpoints"], path + + set_of_forces = displacement_data["forces"] phonon.produce_force_constants(forces=set_of_forces) - spa = SpacegroupAnalyzer(structure) - matrix = spa.get_conventional_to_primitive_transformation_matrix() - - # via files instead? - # if born_data is not None: - # if not conventional: - # # Could also be the direct output of the born part? - # borns, epsilon, atom_indices = get_born_vasprunxml( - # str(Path(born_data) / "vasprun.xml.gz").split(":")[1], - # symprec=symprec, - # primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], - # supercell_matrix=phonon.supercell_matrix, - # ) - # - # else: - # borns, epsilon, atom_indices = get_born_vasprunxml( - # str(Path(born_data) / "vasprun.xml.gz").split(":")[1], - # symprec=symprec, - # primitive_matrix=matrix, - # supercell_matrix=phonon.supercell_matrix, - # ) - # print("From Phonopy") - # print(borns) - # print(epsilon) - # - # print("From atomate2") - # print(epsilon_static) - # print(born) if born is not None: - if not conventional: - primitive = [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] - else: - primitive = matrix - # use function from phonopy to symmetrize and extract correct born information borns, epsilon, atom_indices = elaborate_borns_and_epsilon( ucell=get_phonopy_structure(structure), borns=np.array(born), epsilon=np.array(epsilon_static), - symprec=symprec, - primitive_matrix=primitive, + symprec=phonon.symprec, + primitive_matrix=phonon.primitive_matrix, supercell_matrix=phonon.supercell_matrix, ) - - # print(borns) - # print(epsilon) - - # we should add a parameter so that this - # factor can be easily switched to other codes! - - phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} + if code == "vasp": + phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} # get phonon band structure - tempfilename = tempfile.gettempprefix() + ".yaml" - tempfilename = "band.yaml" - kpath_dict, kpath_concrete = get_kpath(structure) + tempfilename = "" + kpath_dict, kpath_concrete = get_kpath(structure, kpath_scheme) qpoints, connections = get_band_qpoints_and_path_connections( kpath_concrete, npoints=npoints_band ) + # add option to disable phonon bandstructure computation? + filename_band_yaml = "phonon_band_structure.yaml" phonon.run_band_structure(qpoints, path_connections=connections) - phonon.write_yaml_band_structure(filename=tempfilename) - bs_symm_line = get_ph_bs_symm_line(tempfilename, labels_dict=kpath_dict) + phonon.write_yaml_band_structure(filename=filename_band_yaml) + bs_symm_line = get_ph_bs_symm_line(filename_band_yaml, labels_dict=kpath_dict) new_plotter = PhononBSPlotter(bs=bs_symm_line) - new_plotter.save_plot("band.eps", img_format="eps", units="THz") - # get plots + new_plotter.save_plot( + "phonon_band_structure.eps", img_format=img_format, units=units + ) + # add a free energy document? + imaginary_modes = bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) # get phonon density of states - tempfilename = tempfile.gettempprefix() + ".yaml" - tempfilename = "dos.yaml" + filename_dos_yaml = "phonon_dos.yaml" kpoint = Kpoints.automatic_density( structure=structure, kppa=kpoint_density_dos, force_gamma=True ) phonon.run_mesh(kpoint.kpts[0]) phonon.run_total_dos() - phonon.write_total_dos(filename=tempfilename) + phonon.write_total_dos(filename=filename_dos_yaml) dos = get_ph_dos(tempfilename) new_plotter_dos = PhononDosPlotter() new_plotter_dos.add_dos(label="total", dos=dos) - new_plotter_dos.save_plot(filename="dos.eps", img_format="eps", units="THz") - - # add a free energy document? - imaginary_modes = bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) + new_plotter_dos.save_plot( + filename="phonon_dos.eps", img_format=img_format, units=units + ) # add tmin tmax tstep temperature_range = np.arange(tmin, tmax, tstep) @@ -292,6 +244,7 @@ def generate_frequencies_eigenvectors( structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms ) + # TODO: add more meta data here phonon_doc = PhononBSDOSDoc( structure=structure, ph_bs=bs_symm_line, @@ -310,47 +263,53 @@ def generate_frequencies_eigenvectors( @job def run_phonon_displacements( displacements, + structure: Structure, + supercell_matrix, phonon_maker: BaseVaspMaker = None, ): """ - Run elastic deformations. - - Note, this job will replace itself with N relaxation calculations, where N is - the number of deformations. + Run phonon displacements. + Note, this job will replace itself with N displacement calculations Parameters ---------- - structure : Structure - A pymatgen structure. - deformations : list of Deformation - The deformations to apply. - prev_vasp_dir : str or Path or None - A previous VASP directory to use for copying VASP outputs. + displacements + structure: original structure for meta data + supercell_matrix: supercell matrix for meta data phonon_maker : .BaseVaspMaker A VaspMaker to use to generate the elastic relaxation jobs. """ if phonon_maker is None: phonon_maker = PhononDisplacementMaker() - phonon_runs = [] - outputs = [] + phonon_jobs = [] + outputs: dict[str, list] = { + "displacement_number": [], + "forces": [], + "uuids": [], + "dirs": [], + } + for i, displacement in enumerate(displacements): phonon_job = phonon_maker.make(displacement) phonon_job.append_name(f" {i + 1}/{len(displacements)}") - phonon_runs.append(phonon_job) - # extract the outputs we want - # maybe add forces as well later on - output = { + # we will add some meta data + info = { "displacement_number": i, - "uuid": phonon_job.output.uuid, - "job_dir": phonon_job.output.dir_name, - "forces": phonon_job.output.output.forces, + "original_structure": structure, + "supercell_matrix": supercell_matrix, } - - outputs.append(output) - - relax_flow = Flow(phonon_runs, outputs) - return Response(replace=relax_flow) + phonon_job.update_maker_kwargs( + {"_set": {"write_additional_data->phonon_info:json": info}}, dict_mod=True + ) + phonon_jobs.append(phonon_job) + outputs["displacement_number"].append(i) + outputs["uuids"].append(phonon_job.output.uuid) + outputs["dirs"].append(phonon_job.output.dir_name) + outputs["forces"].append(phonon_job.output.forces) + + displacement_flow = Flow(phonon_jobs, outputs) + return Response(replace=displacement_flow) @dataclass From 762c86cc7a7231e5653eb7a4a200aff0b9405886 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 9 Jun 2022 16:56:04 +0200 Subject: [PATCH 08/73] fixes --- src/atomate2/vasp/flows/phonons.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 4a2de95e1..b15aad329 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -177,7 +177,12 @@ def make( raise ValueError( "You can only use other kpath schemes with the primitive standard structure" ) - if self.kpath_scheme not in []: + if self.kpath_scheme not in [ + "seekpath", + "hinuma", + "latimer_munro", + "all_pymatgen", + ]: raise ValueError("kpath scheme is not implemented") jobs = [] @@ -200,7 +205,7 @@ def make( if self.min_length is not None: # currently also trying another algorithm # to arrive at the supercell (based on ase) - supercell_job = get_supercell_size(structure) + supercell_job = get_supercell_size(structure, self.min_length) jobs.append(supercell_job) self.supercell_matrix = supercell_job.output From 4aac6c17c3afbcf6e6109e43ef7f8d8bb058c26c Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 10 Jun 2022 02:47:57 +0200 Subject: [PATCH 09/73] more bug fixing and typo removal --- src/atomate2/vasp/flows/phonons.py | 38 +++++++++------ src/atomate2/vasp/jobs/phonons.py | 78 ++++++++++++++++++++++-------- 2 files changed, 82 insertions(+), 34 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index b15aad329..cc74d77a4 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -17,7 +17,6 @@ PhononDisplacementMaker, generate_frequencies_eigenvectors, generate_phonon_displacements, - get_phonon_object, get_supercell_size, run_phonon_displacements, structure_to_conventional, @@ -95,6 +94,9 @@ class PhononMaker(Maker): Instead of recomputing born charges and epsilon, these values can also be provided manually. born_maker has to be None + full_born: bool + reduced born file (only symmerically inequivalent atoms) + or full information on born epsilon_static_manual: Matrix3D Instead of recomputing born charges and epsilon, these values can also be provided manually. born_maker has to @@ -128,6 +130,7 @@ class PhononMaker(Maker): run_phonon_displacements_kwargs: dict = field(default_factory=dict) born_maker: BaseVaspMaker | None = field(default_factory=DielectricMaker) born_manual: Matrix3D | None = None + full_born: bool = True epsilon_static_manual: Matrix3D | None = None phonon_displacement_maker: BaseVaspMaker = field( default_factory=PhononDisplacementMaker @@ -216,19 +219,16 @@ def make( structure = bulk.output.structure # get a phonon object from phonopy - job_phonon = get_phonon_object( + displacements = generate_phonon_displacements( structure=structure, supercell_matrix=self.supercell_matrix, displacement=self.displacement, sym_reduce=self.sym_reduce, symprec=self.symprec, use_standard_primitive=self.use_primitive_standard_structure, + kpath_scheme=self.kpath_scheme, code=self.code, ) - jobs.append(job_phonon) - phonopy_object = job_phonon - # generate the displacements with the phonon object - displacements = generate_phonon_displacements(phonopy_object) jobs.append(displacements) # perform the phonon displacement calculations @@ -252,30 +252,38 @@ def make( if self.born_maker is not None: phonon_collect = generate_frequencies_eigenvectors( + supercell_matrix=self.supercell_matrix, + displacement=self.displacement, + sym_reduce=self.sym_reduce, + symprec=self.symprec, + use_standard_primitive=self.use_primitive_standard_structure, + kpath_scheme=self.kpath_scheme, + code=self.code, structure=structure, displacement_data=vasp_displacement_calcs.output, - symprec=self.symprec, - sym_reduce=self.sym_reduce, - displacement=self.displacement, epsilon_static=born_job.output.calcs_reversed[0].output.epsilon_static, # TODO: could "born" also be added to the # standard outputs? currently, this is vasp specific! born=born_job.output.calcs_reversed[0].output.outcar["born"], + full_born=True, total_energy=static_job.output.output.energy, - kpath_scheme=self.kpath_scheme, **self.generate_frequencies_eigenvectors_kwargs, ) else: phonon_collect = generate_frequencies_eigenvectors( structure=structure, - displacement_data=vasp_displacement_calcs.output, - symprec=self.symprec, - sym_reduce=self.sym_reduce, + supercell_matrix=self.supercell_matrix, displacement=self.displacement, + sym_reduce=self.sym_reduce, + symprec=self.symprec, + use_standard_primitive=self.use_primitive_standard_structure, + kpath_scheme=self.kpath_scheme, + code=self.code, + displacement_data=vasp_displacement_calcs.output, epsilon_static=self.epsilon_static_manual, - born=self.born_manuals, + born=self.born_manual, + full_born=self.full_born, total_energy=static_job.output.output.energy, - kpath_scheme=self.kpath_scheme, **self.generate_frequencies_eigenvectors_kwargs, ) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index aa3c19b56..aebe8d86c 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -65,7 +65,6 @@ def get_supercell_size(structure: Structure, min_length: float): return supercell_matrix -@job def get_phonon_object( structure: Structure, supercell_matrix: np.array, @@ -73,6 +72,7 @@ def get_phonon_object( sym_reduce: bool, symprec: float, use_standard_primitive: bool, + kpath_scheme: str, code: str, ): if code == "vasp": @@ -80,7 +80,7 @@ def get_phonon_object( # TODO: add other codes? cell = get_phonopy_structure(structure) - if use_standard_primitive: + if use_standard_primitive and kpath_scheme != "seekpath": phonon = Phonopy( cell, supercell_matrix, @@ -103,7 +103,16 @@ def get_phonon_object( @job -def generate_phonon_displacements(phonopy_object): +def generate_phonon_displacements( + structure: Structure, + supercell_matrix: np.array, + displacement: float, + sym_reduce: bool, + symprec: float, + use_standard_primitive: bool, + kpath_scheme: str, + code: str, +): """ Generate phonon displacements. @@ -116,7 +125,16 @@ def generate_phonon_displacements(phonopy_object): List[Deformation] A list of displacements. """ - + phonopy_object = get_phonon_object( + structure=structure, + supercell_matrix=supercell_matrix, + displacement=displacement, + sym_reduce=sym_reduce, + symprec=symprec, + use_standard_primitive=use_standard_primitive, + kpath_scheme=kpath_scheme, + code=code, + ) supercells = phonopy_object.supercells_with_displacements displacements = [] @@ -128,13 +146,18 @@ def generate_phonon_displacements(phonopy_object): @job(output_schema=PhononBSDOSDoc) def generate_frequencies_eigenvectors( structure: Structure, - phonon, + supercell_matrix: np.array, + displacement: float, + sym_reduce: bool, + symprec: float, + use_standard_primitive: bool, + kpath_scheme: str, + code: str, displacement_data: dict[str, list], total_energy: float, epsilon_static: Matrix3D = None, born: Matrix3D = None, - code: str = "vasp", - kpath_scheme="seekpath", + full_born: bool = True, npoints_band: int = 100, kpoint_density_dos: int = 7000, tol_imaginary_modes: float = 1e-5, @@ -183,23 +206,40 @@ def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): path[ilabelset][ilabel] = kpath["kpoints"][label] return kpath["kpoints"], path - set_of_forces = displacement_data["forces"] + # have to regenerate this object as I cannot make it a job output + # TODO: other way? + phonon = get_phonon_object( + structure=structure, + supercell_matrix=supercell_matrix, + displacement=displacement, + sym_reduce=sym_reduce, + symprec=symprec, + use_standard_primitive=use_standard_primitive, + kpath_scheme=kpath_scheme, + code=code, + ) + + set_of_forces = [np.array(forces) for forces in displacement_data["forces"]] + phonon.produce_force_constants(forces=set_of_forces) if born is not None: - borns, epsilon, atom_indices = elaborate_borns_and_epsilon( - ucell=get_phonopy_structure(structure), - borns=np.array(born), - epsilon=np.array(epsilon_static), - symprec=phonon.symprec, - primitive_matrix=phonon.primitive_matrix, - supercell_matrix=phonon.supercell_matrix, - ) + if full_born: + # TODO: if this is a good way when user provide data + borns, epsilon, atom_indices = elaborate_borns_and_epsilon( + ucell=get_phonopy_structure(structure), + borns=np.array(born), + epsilon=np.array(epsilon_static), + symprec=symprec, + primitive_matrix=phonon.primitive_matrix, + supercell_matrix=phonon.supercell_matrix, + ) + else: + borns = born if code == "vasp": phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} # get phonon band structure - tempfilename = "" kpath_dict, kpath_concrete = get_kpath(structure, kpath_scheme) qpoints, connections = get_band_qpoints_and_path_connections( kpath_concrete, npoints=npoints_band @@ -225,7 +265,7 @@ def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): phonon.run_mesh(kpoint.kpts[0]) phonon.run_total_dos() phonon.write_total_dos(filename=filename_dos_yaml) - dos = get_ph_dos(tempfilename) + dos = get_ph_dos(filename_dos_yaml) new_plotter_dos = PhononDosPlotter() new_plotter_dos.add_dos(label="total", dos=dos) new_plotter_dos.save_plot( @@ -306,7 +346,7 @@ def run_phonon_displacements( outputs["displacement_number"].append(i) outputs["uuids"].append(phonon_job.output.uuid) outputs["dirs"].append(phonon_job.output.dir_name) - outputs["forces"].append(phonon_job.output.forces) + outputs["forces"].append(phonon_job.output.output.forces) displacement_flow = Flow(phonon_jobs, outputs) return Response(replace=displacement_flow) From 02e3a8db178109e2731e43d17ca5a2ac582d9a13 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 10 Jun 2022 13:07:41 +0200 Subject: [PATCH 10/73] Fix born charge bug --- src/atomate2/vasp/jobs/phonons.py | 20 +++++++++++++++----- 1 file changed, 15 insertions(+), 5 deletions(-) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index aebe8d86c..f5424b43c 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -6,7 +6,7 @@ import numpy as np from jobflow import Flow, Response, job -from phonopy import Phonopy +from phonopy import Phonopy, load from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections from phonopy.structure.symmetry import elaborate_borns_and_epsilon from phonopy.units import VaspToTHz @@ -127,7 +127,7 @@ def generate_phonon_displacements( """ phonopy_object = get_phonon_object( structure=structure, - supercell_matrix=supercell_matrix, + supercell_matrix=np.array(supercell_matrix), displacement=displacement, sym_reduce=sym_reduce, symprec=symprec, @@ -221,8 +221,6 @@ def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): set_of_forces = [np.array(forces) for forces in displacement_data["forces"]] - phonon.produce_force_constants(forces=set_of_forces) - if born is not None: if full_born: # TODO: if this is a good way when user provide data @@ -237,9 +235,21 @@ def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): else: borns = born if code == "vasp": - phonon.nac_params = {"born": borns, "dielectric": epsilon, "factor": 14.400} + phonon.nac_params = { + "born": borns, + "dielectric": epsilon, + "factor": 14.399652, + } + phonon.produce_force_constants(forces=set_of_forces) + # Currently, the setting of the born + # charges does not work without this! I am not sure why! + # I don't see it + # I think I am missing something in the code + phonon.save("phonopy.yaml") + phonon = load("phonopy.yaml") # get phonon band structure + # TODO: check if this is correct for every possible setting kpath_dict, kpath_concrete = get_kpath(structure, kpath_scheme) qpoints, connections = get_band_qpoints_and_path_connections( kpath_concrete, npoints=npoints_band From 39aa2280ffece9a5c987e10c548720f5218c22a2 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sat, 18 Jun 2022 01:08:17 +0200 Subject: [PATCH 11/73] new PhononBSDoc and inclusion of thermal matrices --- src/atomate2/vasp/flows/phonons.py | 19 +- src/atomate2/vasp/jobs/phonons.py | 275 ++++++++--------------- src/atomate2/vasp/schemas/phonons.py | 325 ++++++++++++++++++++++++++- 3 files changed, 430 insertions(+), 189 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index cc74d77a4..dedcd0c28 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -4,6 +4,7 @@ from dataclasses import dataclass, field from pathlib import Path +from typing import List from jobflow import Flow, Maker from pymatgen.core.structure import Structure @@ -94,6 +95,11 @@ class PhononMaker(Maker): Instead of recomputing born charges and epsilon, these values can also be provided manually. born_maker has to be None + if full_born==False, it will expect Phonopy convention for symmetrically + inequivalent atoms + if fullborn==True, it will expect VASP convention with information for + every atom in unit cell. Please be careful when converting + structures within in this workflow full_born: bool reduced born file (only symmerically inequivalent atoms) or full information on born @@ -119,7 +125,7 @@ class PhononMaker(Maker): symprec: float = SETTINGS.SYMPREC displacement: float = 0.01 min_length: float | None = 20.0 - supercell_matrix: list | None = None + supercell_matrix: Matrix3D | None = None use_primitive_standard_structure: bool = False use_conventional_standard_structure: bool = False bulk_relax_maker: BaseVaspMaker | None = field( @@ -129,12 +135,13 @@ class PhononMaker(Maker): generate_phonon_displacements_kwargs: dict = field(default_factory=dict) run_phonon_displacements_kwargs: dict = field(default_factory=dict) born_maker: BaseVaspMaker | None = field(default_factory=DielectricMaker) - born_manual: Matrix3D | None = None + born_manual: List[Matrix3D] | None = None full_born: bool = True epsilon_static_manual: Matrix3D | None = None phonon_displacement_maker: BaseVaspMaker = field( default_factory=PhononDisplacementMaker ) + create_thermal_displacements: bool = True generate_frequencies_eigenvectors_kwargs: dict = field(default_factory=dict) kpath_scheme: str = "seekpath" code: str = "vasp" @@ -162,7 +169,7 @@ def make( # born charges than via outcar["born"]? # TODO: make sure all parameters are tight enough # for phonons! Cross-check with A.B. workflow - # TODO: add option to change kpath scheme + # TODO: check kpath and primitive structure convention! # (if not possible yet) # TODO: can we add some kind of convergence test? # TODO: can we get rid of the dependency @@ -172,6 +179,8 @@ def make( # TODO: potentially improve supercell transformation - # does not always find cell with lattice parameters close to # 90 + # TODO: make sure the workflow works if BORN=0 + if ( not self.use_primitive_standard_structure and self.kpath_scheme != "seekpath" @@ -180,9 +189,11 @@ def make( raise ValueError( "You can only use other kpath schemes with the primitive standard structure" ) + if self.kpath_scheme not in [ "seekpath", "hinuma", + "setyawan_curtarolo", "latimer_munro", "all_pymatgen", ]: @@ -267,6 +278,7 @@ def make( born=born_job.output.calcs_reversed[0].output.outcar["born"], full_born=True, total_energy=static_job.output.output.energy, + create_thermal_displacements=self.create_thermal_displacements, **self.generate_frequencies_eigenvectors_kwargs, ) else: @@ -284,6 +296,7 @@ def make( born=self.born_manual, full_born=self.full_born, total_energy=static_job.output.output.energy, + create_thermal_displacements=self.create_thermal_displacements, **self.generate_frequencies_eigenvectors_kwargs, ) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index f5424b43c..2f77d5c60 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -1,27 +1,17 @@ from __future__ import annotations -import copy import logging from dataclasses import dataclass, field import numpy as np from jobflow import Flow, Response, job -from phonopy import Phonopy, load -from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections -from phonopy.structure.symmetry import elaborate_borns_and_epsilon +from phonopy import Phonopy from phonopy.units import VaspToTHz from pymatgen.core import Structure -from pymatgen.io.phonopy import ( - get_ph_bs_symm_line, - get_ph_dos, - get_phonopy_structure, - get_pmg_structure, -) -from pymatgen.io.vasp import Kpoints -from pymatgen.phonon.plotter import PhononBSPlotter, PhononDosPlotter +from pymatgen.io.phonopy import get_phonopy_structure, get_pmg_structure +from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine +from pymatgen.phonon.dos import PhononDos from pymatgen.symmetry.analyzer import SpacegroupAnalyzer -from pymatgen.symmetry.bandstructure import HighSymmKpath -from pymatgen.symmetry.kpath import KPathSeek from pymatgen.transformations.advanced_transformations import ( CubicSupercellTransformation, ) @@ -58,14 +48,63 @@ def structure_to_conventional(structure: Structure, symprec: float): # TODO: maybe add an alternative algorithm @job -def get_supercell_size(structure: Structure, min_length: float): - transformation = CubicSupercellTransformation(min_length=min_length) - transformation.apply_transformation(structure=structure) - supercell_matrix = transformation.transformation_matrix.tolist() +def get_supercell_size( + structure: Structure, + min_length: float, + mode: str = "cheap", + distance_to_min: float = 10, +): + # cheap mode will use CubicSupercellTransformation from pymatgen + # TODO: include an expensive method testing all possible combinations + # and preferring cells with 3 90 degree angles over + if mode == "cheap": + transformation = CubicSupercellTransformation(min_length=min_length) + transformation.apply_transformation(structure=structure) + supercell_matrix = transformation.transformation_matrix.tolist() + elif mode == "expensive": + pass return supercell_matrix -def get_phonon_object( +# def get_phonon_object( +# structure: Structure, +# supercell_matrix: np.array, +# displacement: float, +# sym_reduce: bool, +# symprec: float, +# use_standard_primitive: bool, +# kpath_scheme: str, +# code: str, +# ): +# if code == "vasp": +# factor = VaspToTHz +# # TODO: add other codes? +# +# cell = get_phonopy_structure(structure) +# if use_standard_primitive and kpath_scheme != "seekpath": +# phonon = Phonopy( +# cell, +# supercell_matrix, +# primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], +# factor=factor, +# symprec=symprec, +# is_symmetry=sym_reduce, +# ) +# else: +# phonon = Phonopy( +# cell, +# supercell_matrix, +# primitive_matrix="auto", +# factor=factor, +# symprec=symprec, +# is_symmetry=sym_reduce, +# ) +# phonon.generate_displacements(distance=displacement) +# return phonon + + +@job +def generate_phonon_displacements( structure: Structure, supercell_matrix: np.array, displacement: float, @@ -75,11 +114,23 @@ def get_phonon_object( kpath_scheme: str, code: str, ): - if code == "vasp": - factor = VaspToTHz - # TODO: add other codes? + """ + Generate phonon displacements. + + Parameters + ---------- + phonopy_object: Phonopy_object + Returns + ------- + List[Deformation] + A list of displacements. + """ cell = get_phonopy_structure(structure) + if code == "vasp": + factor = VaspToTHz + # a bit of code repetition here as I currently + # do not see how to pass the phonopy object? if use_standard_primitive and kpath_scheme != "seekpath": phonon = Phonopy( cell, @@ -99,43 +150,8 @@ def get_phonon_object( is_symmetry=sym_reduce, ) phonon.generate_displacements(distance=displacement) - return phonon - -@job -def generate_phonon_displacements( - structure: Structure, - supercell_matrix: np.array, - displacement: float, - sym_reduce: bool, - symprec: float, - use_standard_primitive: bool, - kpath_scheme: str, - code: str, -): - """ - Generate phonon displacements. - - Parameters - ---------- - phonopy_object: Phonopy_object - - Returns - ------- - List[Deformation] - A list of displacements. - """ - phonopy_object = get_phonon_object( - structure=structure, - supercell_matrix=np.array(supercell_matrix), - displacement=displacement, - sym_reduce=sym_reduce, - symprec=symprec, - use_standard_primitive=use_standard_primitive, - kpath_scheme=kpath_scheme, - code=code, - ) - supercells = phonopy_object.supercells_with_displacements + supercells = phonon.supercells_with_displacements displacements = [] for cell in supercells: @@ -143,7 +159,7 @@ def generate_phonon_displacements( return displacements -@job(output_schema=PhononBSDOSDoc) +@job(output_schema=PhononBSDOSDoc, data=[PhononDos, PhononBandStructureSymmLine]) def generate_frequencies_eigenvectors( structure: Structure, supercell_matrix: np.array, @@ -166,6 +182,8 @@ def generate_frequencies_eigenvectors( tstep=10, units="THz", img_format="eps", + create_thermal_displacements=True, + freq_min=0.0, ): """ Compute phonon band structures and density of states. @@ -174,41 +192,7 @@ def generate_frequencies_eigenvectors( ---------- """ - # TODO: move his part to another class? - def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): - """ - get high-symmetry points in k-space - Args: - structure: Structure Object - Returns: - """ - - if kpath_scheme in [ - "setyawan_curtarolo", - "hinuma", - "latimer_munro", - "all_pymatgen", - ]: - if kpath_scheme == "all_pymatgen": - kpath_scheme = "all" - highsymmkpath = HighSymmKpath( - structure, path_type=kpath_scheme, **kpath_kwargs - ) - kpath = highsymmkpath.kpath - elif kpath_scheme == "seekpath": - highsymmkpath = KPathSeek(structure, **kpath_kwargs) - kpath = highsymmkpath._kpath - - path = copy.deepcopy(kpath["path"]) - - for ilabelset, labelset in enumerate(kpath["path"]): - for ilabel, label in enumerate(labelset): - path[ilabelset][ilabel] = kpath["kpoints"][label] - return kpath["kpoints"], path - - # have to regenerate this object as I cannot make it a job output - # TODO: other way? - phonon = get_phonon_object( + phonon_doc = PhononBSDOSDoc.from_forces_born( structure=structure, supercell_matrix=supercell_matrix, displacement=displacement, @@ -217,94 +201,21 @@ def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): use_standard_primitive=use_standard_primitive, kpath_scheme=kpath_scheme, code=code, - ) - - set_of_forces = [np.array(forces) for forces in displacement_data["forces"]] - - if born is not None: - if full_born: - # TODO: if this is a good way when user provide data - borns, epsilon, atom_indices = elaborate_borns_and_epsilon( - ucell=get_phonopy_structure(structure), - borns=np.array(born), - epsilon=np.array(epsilon_static), - symprec=symprec, - primitive_matrix=phonon.primitive_matrix, - supercell_matrix=phonon.supercell_matrix, - ) - else: - borns = born - if code == "vasp": - phonon.nac_params = { - "born": borns, - "dielectric": epsilon, - "factor": 14.399652, - } - phonon.produce_force_constants(forces=set_of_forces) - - # Currently, the setting of the born - # charges does not work without this! I am not sure why! - # I don't see it - # I think I am missing something in the code - phonon.save("phonopy.yaml") - phonon = load("phonopy.yaml") - # get phonon band structure - # TODO: check if this is correct for every possible setting - kpath_dict, kpath_concrete = get_kpath(structure, kpath_scheme) - qpoints, connections = get_band_qpoints_and_path_connections( - kpath_concrete, npoints=npoints_band - ) - - # add option to disable phonon bandstructure computation? - filename_band_yaml = "phonon_band_structure.yaml" - phonon.run_band_structure(qpoints, path_connections=connections) - phonon.write_yaml_band_structure(filename=filename_band_yaml) - bs_symm_line = get_ph_bs_symm_line(filename_band_yaml, labels_dict=kpath_dict) - new_plotter = PhononBSPlotter(bs=bs_symm_line) - new_plotter.save_plot( - "phonon_band_structure.eps", img_format=img_format, units=units - ) - # add a free energy document? - imaginary_modes = bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) - - # get phonon density of states - filename_dos_yaml = "phonon_dos.yaml" - kpoint = Kpoints.automatic_density( - structure=structure, kppa=kpoint_density_dos, force_gamma=True - ) - phonon.run_mesh(kpoint.kpts[0]) - phonon.run_total_dos() - phonon.write_total_dos(filename=filename_dos_yaml) - dos = get_ph_dos(filename_dos_yaml) - new_plotter_dos = PhononDosPlotter() - new_plotter_dos.add_dos(label="total", dos=dos) - new_plotter_dos.save_plot( - filename="phonon_dos.eps", img_format=img_format, units=units - ) - - # add tmin tmax tstep - temperature_range = np.arange(tmin, tmax, tstep) - free_energy = [ - dos.helmholtz_free_energy(structure=structure, t=temperature) - for temperature in temperature_range - ] - - # transfer the force constants to compute Grüneisen parameters? - formula_units = ( - structure.composition.num_atoms - / structure.composition.reduced_composition.num_atoms - ) - # TODO: add more meta data here - phonon_doc = PhononBSDOSDoc( - structure=structure, - ph_bs=bs_symm_line, - ph_dos=dos, - free_energy={ - "temp": temperature_range, - "free_energy": free_energy, - "total_energy": total_energy / formula_units, - }, - imaginary_modes=imaginary_modes, + displacement_data=displacement_data, + total_energy=total_energy, + epsilon_static=epsilon_static, + born=born, + full_born=full_born, + npoints_band=npoints_band, + kpoint_density_dos=kpoint_density_dos, + tol_imaginary_modes=tol_imaginary_modes, + tmin=tmin, + tmax=tmax, + tstep=tstep, + units=units, + img_format=img_format, + freq_min=freq_min, + create_thermal_displacements=create_thermal_displacements, ) return phonon_doc diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index d851f505c..be75ddb6d 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -1,11 +1,30 @@ from __future__ import annotations +import copy import logging +from typing import List +import numpy as np +from phonopy import Phonopy, load +from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections +from phonopy.structure.symmetry import elaborate_borns_and_epsilon +from phonopy.units import VaspToTHz from pydantic import BaseModel, Field from pymatgen.core import Structure +from pymatgen.io.phonopy import ( + get_ph_bs_symm_line, + get_ph_dos, + get_phonopy_structure, + get_pmg_structure, +) +from pymatgen.io.vasp import Kpoints from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine from pymatgen.phonon.dos import PhononDos +from pymatgen.phonon.plotter import PhononBSPlotter, PhononDosPlotter +from pymatgen.symmetry.bandstructure import HighSymmKpath +from pymatgen.symmetry.kpath import KPathSeek + +from atomate2.common.schemas.math import Matrix3D logger = logging.getLogger(__name__) @@ -32,11 +51,309 @@ class PhononBSDOSDoc(BaseModel): description="Phonon density of states object.", ) - free_energy_dict: dict = Field( + # TODO: improve this data structure + free_energy_list: List[float] = Field( + None, + description="vibrational part of the free energies in kJ/mol per " + "formula unit for temperatures in temperature_list", + ) + + temperatures: List[int] = Field( + None, + description="temperatures at which the vibrational" + " part of the free energies" + " and other properties have been computed", + ) + + total_energy: float = Field("total DFT energy per formula unit in eV") + + has_imaginary_modes: bool = Field( + None, description="if true, structure has imaginary modes" + ) + # copied from electron-phonon workflow + + # needed, e.g. to compute Grueneisen parameter etc + force_constants: List[List[Matrix3D]] = Field( + None, description="Force constants between every pair of atoms in the structure" + ) + + born: List[Matrix3D] = Field( None, - description="dict that includes temperatures and free energies in kJ/mol per formula unit", + description="born charges as computed from phonopy. Only for symmetrically different atoms", ) - imaginary_modes: bool = Field( - None, description="if true, structure has imaginay modes" + epsilon_static: Matrix3D = Field( + None, description="The high-frequency dielectric constant" ) + dft_phononwebsite: dict = Field( + "dict of the band structure information that can be visualized with phonon" + "website (http://henriquemiranda.github.io/phononwebsite)" + ) + + supercell_matrix: Matrix3D = Field("matrix describing the supercell") + primitive_matrix: Matrix3D = Field( + "matrix describing relationship to primitive cell" + ) + + code: str = Field("String describing the code for the computation") + # TODO: check if this is too large? + thermal_displacement_matrix_cif: List[List[Matrix3D]] = Field( + None, description="field including thermal displacement matrices in cif format" + ) + thermal_displacement_matrix: List[List[Matrix3D]] = Field( + None, + description="field including thermal displacement matrices in cartesian coordinate system", + ) + # could be optional and implemented at a later stage? + npoints_band: int = Field("number of points for band structure computation") + kpath_scheme: str = Field("indicates the kpath scheme") + kpoint_density_dos: int = Field( + "number of points for computation of free energies and densities of states", + ) + freq_min: float = Field( + "cutoff frequency in THz to avoid numerical issues in the " + "computation of the thermal displacement parameters" + ) + # have to add all folders for the computations! + # TODO: should we add folder for born and optimization as well? + uuids: List[str] = Field(None, description="The uuids of the displacement jobs.") + job_dirs: List[str] = Field( + None, description="The directories where the displacement jobs were run." + ) + + # can we add more VASP parameters? + + @classmethod + def from_forces_born( + cls, + structure: Structure, + supercell_matrix: np.array, + displacement: float, + sym_reduce: bool, + symprec: float, + use_standard_primitive: bool, + kpath_scheme: str, + code: str, + displacement_data: dict[str, list], + total_energy: float, + epsilon_static: Matrix3D = None, + born: Matrix3D = None, + full_born: bool = True, + npoints_band: int = 100, + kpoint_density_dos: int = 7000, + tol_imaginary_modes: float = 1e-5, + tmin: int = 0, + tmax: int = 500, + tstep: int = 10, + freq_min=0.0, + units="THz", + img_format="eps", + create_thermal_displacements=True, + ): + """This will initialize + the document starting from forces, and born information""" + # Could we do this in a better way? + + # have to regenerate this object as I cannot make it a job output + # TODO: other way? + if code == "vasp": + factor = VaspToTHz + # TODO: add other codes? + + cell = get_phonopy_structure(structure) + # TODO: check why this does not work! + if use_standard_primitive and kpath_scheme != "seekpath": + phonon = Phonopy( + cell, + supercell_matrix, + primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], + factor=factor, + symprec=symprec, + is_symmetry=sym_reduce, + ) + else: + phonon = Phonopy( + cell, + supercell_matrix, + primitive_matrix="auto", + factor=factor, + symprec=symprec, + is_symmetry=sym_reduce, + ) + phonon.generate_displacements(distance=displacement) + + set_of_forces = [np.array(forces) for forces in displacement_data["forces"]] + + if born is not None: + if full_born: + + # TODO: if this is a good way when user provide data + borns, epsilon, atom_indices = elaborate_borns_and_epsilon( + ucell=get_phonopy_structure(structure), + borns=np.array(born), + epsilon=np.array(epsilon_static), + symprec=symprec, + primitive_matrix=phonon.primitive_matrix, + supercell_matrix=phonon.supercell_matrix, + ) + else: + borns = born + epsilon = epsilon_static + if code == "vasp": + if not np.all(np.isclose(borns, 0.0)): + phonon.nac_params = { + "born": borns, + "dielectric": epsilon, + "factor": 14.399652, + } + else: + borns = None + epsilon = None + # This the next part should be done as a part of the Scheme + + phonon.produce_force_constants(forces=set_of_forces) + + # still not working + phonon.save("phonopy.yaml") + phonon = load("phonopy.yaml") + # get phonon band structure + + kpath_dict, kpath_concrete = cls.get_kpath( + get_pmg_structure(phonon.primitive), kpath_scheme + ) + qpoints, connections = get_band_qpoints_and_path_connections( + kpath_concrete, npoints=npoints_band + ) + + # add option to disable phonon bandstructure computation? + filename_band_yaml = "phonon_band_structure.yaml" + phonon.run_band_structure( + qpoints, path_connections=connections, with_eigenvectors=True + ) + phonon.write_yaml_band_structure(filename=filename_band_yaml) + bs_symm_line = get_ph_bs_symm_line( + filename_band_yaml, labels_dict=kpath_dict, has_nac=born is not None + ) + new_plotter = PhononBSPlotter(bs=bs_symm_line) + new_plotter.save_plot( + "phonon_band_structure.eps", img_format=img_format, units=units + ) + # add a free energy document? + imaginary_modes = bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) + + # gets data for visualization on website - yaml is also enough + phononwebsite_dict = bs_symm_line.as_phononwebsite() + # TODO: should we include any other animation output? + + # get phonon density of states + filename_dos_yaml = "phonon_dos.yaml" + kpoint = Kpoints.automatic_density( + structure=structure, kppa=kpoint_density_dos, force_gamma=True + ) + phonon.run_mesh(kpoint.kpts[0]) + phonon.run_total_dos() + phonon.write_total_dos(filename=filename_dos_yaml) + dos = get_ph_dos(filename_dos_yaml) + new_plotter_dos = PhononDosPlotter() + new_plotter_dos.add_dos(label="total", dos=dos) + new_plotter_dos.save_plot( + filename="phonon_dos.eps", img_format=img_format, units=units + ) + + # add tmin tmax tstep + temperature_range = np.arange(tmin, tmax, tstep) + free_energy = [ + dos.helmholtz_free_energy(structure=structure, t=temperature) + for temperature in temperature_range + ] + + # transfer the force constants to compute Grüneisen parameters? + formula_units = ( + structure.composition.num_atoms + / structure.composition.reduced_composition.num_atoms + ) + if create_thermal_displacements: + phonon.run_mesh( + kpoint.kpts[0], with_eigenvectors=True, is_mesh_symmetry=False + ) + phonon.run_thermal_displacement_matrices( + t_min=tmin, t_max=tmax, t_step=tstep, freq_min=freq_min + ) + + # will compute thermal displacement matrices + for i, temp in enumerate(range(tmin, tmax, tstep)): + phonon.thermal_displacement_matrices.write_cif( + get_phonopy_structure(structure), + i, + filename="tdispmat_" + str(temp) + "K.cif", + ) + tdisp_mat = ( + phonon._thermal_displacement_matrices.thermal_displacement_matrices.tolist() + ) + + tdisp_mat_cif = ( + phonon._thermal_displacement_matrices.thermal_displacement_matrices_cif.tolist() + ) + + else: + tdisp_mat = None + tdisp_mat_cif = None + + # TODO: We could also provide IR spectra + # with dipole approximation if BORN charges are supplied?! + return cls( + structure=structure, + ph_bs=bs_symm_line, + ph_dos=dos, + free_energy_list=free_energy, + temperatures=temperature_range.tolist(), + total_energy=total_energy / formula_units, + has_imaginary_modes=imaginary_modes, + force_constants=phonon.force_constants.tolist(), + born=borns.tolist() if borns is not None else None, + epsilon_static=epsilon.tolist() if epsilon is not None else None, + dft_phononwebsite=phononwebsite_dict, + supercell_matrix=phonon.supercell_matrix.tolist(), + primitive_matrix=phonon.primitive_matrix.tolist(), + code="vasp", + thermal_displacement_matrix_cif=tdisp_mat_cif, + thermal_displacement_matrix=tdisp_mat, + npoints_band=npoints_band, + kpath_scheme=kpath_scheme, + kpoint_density_dos=kpoint_density_dos, + freq_min=freq_min, + uuids=displacement_data["uuids"], + job_dirs=displacement_data["dirs"], + ) + + @staticmethod + def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): + """ + get high-symmetry points in k-space + Args: + structure: Structure Object + Returns: + """ + + if kpath_scheme in [ + "setyawan_curtarolo", + "hinuma", + "latimer_munro", + "all_pymatgen", + ]: + if kpath_scheme == "all_pymatgen": + kpath_scheme = "all" + highsymmkpath = HighSymmKpath( + structure, path_type=kpath_scheme, **kpath_kwargs + ) + kpath = highsymmkpath.kpath + elif kpath_scheme == "seekpath": + highsymmkpath = KPathSeek(structure, **kpath_kwargs) + kpath = highsymmkpath._kpath + + path = copy.deepcopy(kpath["path"]) + + for ilabelset, labelset in enumerate(kpath["path"]): + for ilabel, label in enumerate(labelset): + path[ilabelset][ilabel] = kpath["kpoints"][label] + return kpath["kpoints"], path From 26fe95b05bca926a41cc54af71d2c2988e2cbb78 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 7 Jul 2022 16:46:20 +0200 Subject: [PATCH 12/73] Fix parameters --- src/atomate2/vasp/flows/phonons.py | 99 +++++++++---------- src/atomate2/vasp/jobs/phonons.py | 94 ++++++++---------- src/atomate2/vasp/schemas/phonons.py | 137 ++++++++++++++++----------- 3 files changed, 173 insertions(+), 157 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index dedcd0c28..efb76176d 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -9,7 +9,6 @@ from jobflow import Flow, Maker from pymatgen.core.structure import Structure -from atomate2 import SETTINGS from atomate2.common.schemas.math import Matrix3D from atomate2.vasp.flows.core import DoubleRelaxMaker from atomate2.vasp.jobs.base import BaseVaspMaker @@ -122,10 +121,9 @@ class PhononMaker(Maker): # to easily use other codes to compute phonons? name: str = "phonon" sym_reduce: bool = True - symprec: float = SETTINGS.SYMPREC + symprec: float = 0.001 # SETTINGS.SYMPREC displacement: float = 0.01 min_length: float | None = 20.0 - supercell_matrix: Matrix3D | None = None use_primitive_standard_structure: bool = False use_conventional_standard_structure: bool = False bulk_relax_maker: BaseVaspMaker | None = field( @@ -135,9 +133,6 @@ class PhononMaker(Maker): generate_phonon_displacements_kwargs: dict = field(default_factory=dict) run_phonon_displacements_kwargs: dict = field(default_factory=dict) born_maker: BaseVaspMaker | None = field(default_factory=DielectricMaker) - born_manual: List[Matrix3D] | None = None - full_born: bool = True - epsilon_static_manual: Matrix3D | None = None phonon_displacement_maker: BaseVaspMaker = field( default_factory=PhononDisplacementMaker ) @@ -150,6 +145,11 @@ def make( self, structure: Structure, prev_vasp_dir: str | Path | None = None, + born_manual: List[Matrix3D] | None = None, + full_born: bool = True, + epsilon_static_manual: Matrix3D | None = None, + supercell_matrix: Matrix3D | None = None, + total_dft_energy: float | None = None, ): """ Make flow to calculate the elastic constant. @@ -215,10 +215,10 @@ def make( jobs.append(conv_job) structure = conv_job.output - # add a job to get the supercell size - if self.min_length is not None: - # currently also trying another algorithm - # to arrive at the supercell (based on ase) + # if supercell_matrix is None, supercell size will be determined + if supercell_matrix is not None: + self.supercell_matrix = None + else: supercell_job = get_supercell_size(structure, self.min_length) jobs.append(supercell_job) self.supercell_matrix = supercell_job.output @@ -252,7 +252,9 @@ def make( jobs.append(vasp_displacement_calcs) # Computation of BORN charges - if self.born_maker is not None: + if self.born_maker is not None and ( + born_manual is None or epsilon_static_manual is None + ): born_job = self.born_maker.make(structure) jobs.append(born_job) @@ -260,45 +262,46 @@ def make( if self.static_energy_maker is not None: static_job = self.static_energy_maker.make(structure=structure) jobs.append(static_job) - + total_energy = static_job.output.output.energy + static_run_job_dir = static_job.output.dir_name + static_run_uuid = static_job.output.uuid + else: + total_energy = total_dft_energy + static_run_job_dir = None + static_run_uuid = None if self.born_maker is not None: - phonon_collect = generate_frequencies_eigenvectors( - supercell_matrix=self.supercell_matrix, - displacement=self.displacement, - sym_reduce=self.sym_reduce, - symprec=self.symprec, - use_standard_primitive=self.use_primitive_standard_structure, - kpath_scheme=self.kpath_scheme, - code=self.code, - structure=structure, - displacement_data=vasp_displacement_calcs.output, - epsilon_static=born_job.output.calcs_reversed[0].output.epsilon_static, - # TODO: could "born" also be added to the - # standard outputs? currently, this is vasp specific! - born=born_job.output.calcs_reversed[0].output.outcar["born"], - full_born=True, - total_energy=static_job.output.output.energy, - create_thermal_displacements=self.create_thermal_displacements, - **self.generate_frequencies_eigenvectors_kwargs, - ) + epsilon_static = born_job.output.calcs_reversed[0].output.epsilon_static + born = born_job.output.calcs_reversed[0].output.outcar["born"] + full_born = True + born_run_job_dir = born_job.output.dir_name + born_run_uuid = born_job.output.uuid else: - phonon_collect = generate_frequencies_eigenvectors( - structure=structure, - supercell_matrix=self.supercell_matrix, - displacement=self.displacement, - sym_reduce=self.sym_reduce, - symprec=self.symprec, - use_standard_primitive=self.use_primitive_standard_structure, - kpath_scheme=self.kpath_scheme, - code=self.code, - displacement_data=vasp_displacement_calcs.output, - epsilon_static=self.epsilon_static_manual, - born=self.born_manual, - full_born=self.full_born, - total_energy=static_job.output.output.energy, - create_thermal_displacements=self.create_thermal_displacements, - **self.generate_frequencies_eigenvectors_kwargs, - ) + epsilon_static = epsilon_static_manual + born = born_manual + born_run_job_dir = None + born_run_uuid = None + + phonon_collect = generate_frequencies_eigenvectors( + supercell_matrix=self.supercell_matrix, + displacement=self.displacement, + sym_reduce=self.sym_reduce, + symprec=self.symprec, + use_standard_primitive=self.use_primitive_standard_structure, + kpath_scheme=self.kpath_scheme, + code=self.code, + structure=structure, + displacement_data=vasp_displacement_calcs.output, + epsilon_static=epsilon_static, + born=born, + full_born=full_born, + total_energy=total_energy, + static_run_job_dir=static_run_job_dir, + static_run_uuid=static_run_uuid, + born_run_job_dir=born_run_job_dir, + born_run_uuid=born_run_uuid, + create_thermal_displacements=self.create_thermal_displacements, + **self.generate_frequencies_eigenvectors_kwargs, + ) jobs.append(phonon_collect) # # create a flow including all jobs for a phonon computation diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 2f77d5c60..17300f1f9 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -2,6 +2,8 @@ import logging from dataclasses import dataclass, field +from pathlib import Path +from typing import List, Union import numpy as np from jobflow import Flow, Response, job @@ -66,43 +68,6 @@ def get_supercell_size( return supercell_matrix -# def get_phonon_object( -# structure: Structure, -# supercell_matrix: np.array, -# displacement: float, -# sym_reduce: bool, -# symprec: float, -# use_standard_primitive: bool, -# kpath_scheme: str, -# code: str, -# ): -# if code == "vasp": -# factor = VaspToTHz -# # TODO: add other codes? -# -# cell = get_phonopy_structure(structure) -# if use_standard_primitive and kpath_scheme != "seekpath": -# phonon = Phonopy( -# cell, -# supercell_matrix, -# primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], -# factor=factor, -# symprec=symprec, -# is_symmetry=sym_reduce, -# ) -# else: -# phonon = Phonopy( -# cell, -# supercell_matrix, -# primitive_matrix="auto", -# factor=factor, -# symprec=symprec, -# is_symmetry=sym_reduce, -# ) -# phonon.generate_displacements(distance=displacement) -# return phonon - - @job def generate_phonon_displacements( structure: Structure, @@ -132,23 +97,21 @@ def generate_phonon_displacements( # a bit of code repetition here as I currently # do not see how to pass the phonopy object? if use_standard_primitive and kpath_scheme != "seekpath": - phonon = Phonopy( - cell, - supercell_matrix, - primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], - factor=factor, - symprec=symprec, - is_symmetry=sym_reduce, - ) + primitive_matrix: Union[List[List[float]], str] = [ + [1.0, 0.0, 0.0], + [0.0, 1.0, 0.0], + [0.0, 0.0, 1.0], + ] else: - phonon = Phonopy( - cell, - supercell_matrix, - primitive_matrix="auto", - factor=factor, - symprec=symprec, - is_symmetry=sym_reduce, - ) + primitive_matrix = "auto" + phonon = Phonopy( + cell, + supercell_matrix, + primitive_matrix=primitive_matrix, + factor=factor, + symprec=symprec, + is_symmetry=sym_reduce, + ) phonon.generate_displacements(distance=displacement) supercells = phonon.supercells_with_displacements @@ -174,6 +137,13 @@ def generate_frequencies_eigenvectors( epsilon_static: Matrix3D = None, born: Matrix3D = None, full_born: bool = True, + born_run_job_dir: str | Path | None = None, + born_run_uuid=None, + static_run_job_dir: str | Path | None = None, + static_run_uuid=None, + optimization_run_job_dir=None, + optimization_run_uuid=None, + # combine serval of these options npoints_band: int = 100, kpoint_density_dos: int = 7000, tol_imaginary_modes: float = 1e-5, @@ -183,7 +153,11 @@ def generate_frequencies_eigenvectors( units="THz", img_format="eps", create_thermal_displacements=True, - freq_min=0.0, + freq_min_thermal_displacements=0.0, + tmin_thermal_displacements=0, + tmax_thermal_displacements=500, + tstep_thermal_displacements=100, + store_force_constants=True, ): """ Compute phonon band structures and density of states. @@ -214,8 +188,18 @@ def generate_frequencies_eigenvectors( tstep=tstep, units=units, img_format=img_format, - freq_min=freq_min, + freq_min_thermal_displacements=freq_min_thermal_displacements, create_thermal_displacements=create_thermal_displacements, + tmin_thermal_displacements=tmin_thermal_displacements, + tmax_thermal_displacements=tmax_thermal_displacements, + tstep_thermal_displacements=tstep_thermal_displacements, + store_force_constants=store_force_constants, + born_run_job_dir=born_run_job_dir, + static_run_job_dir=static_run_job_dir, + optimization_run_job_dir=optimization_run_job_dir, + born_run_uuid=born_run_uuid, + static_run_uuid=static_run_uuid, + optimization_run_uuid=optimization_run_uuid, ) return phonon_doc diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index be75ddb6d..0e1829775 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -2,7 +2,7 @@ import copy import logging -from typing import List +from typing import List, Union import numpy as np from phonopy import Phonopy, load @@ -96,7 +96,6 @@ class PhononBSDOSDoc(BaseModel): ) code: str = Field("String describing the code for the computation") - # TODO: check if this is too large? thermal_displacement_matrix_cif: List[List[Matrix3D]] = Field( None, description="field including thermal displacement matrices in cif format" ) @@ -110,18 +109,34 @@ class PhononBSDOSDoc(BaseModel): kpoint_density_dos: int = Field( "number of points for computation of free energies and densities of states", ) - freq_min: float = Field( + freq_min_thermal_displacements: float = Field( "cutoff frequency in THz to avoid numerical issues in the " "computation of the thermal displacement parameters" ) - # have to add all folders for the computations! - # TODO: should we add folder for born and optimization as well? - uuids: List[str] = Field(None, description="The uuids of the displacement jobs.") - job_dirs: List[str] = Field( - None, description="The directories where the displacement jobs were run." + temperatures_thermal_displacements: List[int] = Field( + None, + description="temperatures at which the thermal displacement matrices" + "have been computed", ) - # can we add more VASP parameters? + displacements_uuids: List[str] = Field( + None, description="The uuids of the displacement jobs." + ) + displacements_job_dirs: List[str] = Field( + None, description="The directories where the displacement jobs were run." + ) + static_run_job_dir: str = Field( + None, description="Directory where static run was performed." + ) + static_run_uuid: str = Field(None, description="static run uuid") + born_run_job_dir: str = Field( + None, description="Directory where born run was performed." + ) + born_run_uuid: str = Field(None, description="born run uuid") + optimization_run_job_dir: str = Field( + None, description="Directory where optimization run was performed." + ) + optimization_run_uuid: str = Field(None, description="optimization run uuid") @classmethod def from_forces_born( @@ -139,16 +154,7 @@ def from_forces_born( epsilon_static: Matrix3D = None, born: Matrix3D = None, full_born: bool = True, - npoints_band: int = 100, - kpoint_density_dos: int = 7000, - tol_imaginary_modes: float = 1e-5, - tmin: int = 0, - tmax: int = 500, - tstep: int = 10, - freq_min=0.0, - units="THz", - img_format="eps", - create_thermal_displacements=True, + **kwargs, ): """This will initialize the document starting from forces, and born information""" @@ -163,28 +169,26 @@ def from_forces_born( cell = get_phonopy_structure(structure) # TODO: check why this does not work! if use_standard_primitive and kpath_scheme != "seekpath": - phonon = Phonopy( - cell, - supercell_matrix, - primitive_matrix=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], - factor=factor, - symprec=symprec, - is_symmetry=sym_reduce, - ) + primitive_matrix: Union[List[List[float]], str] = [ + [1.0, 0.0, 0.0], + [0.0, 1.0, 0.0], + [0.0, 0.0, 1.0], + ] else: - phonon = Phonopy( - cell, - supercell_matrix, - primitive_matrix="auto", - factor=factor, - symprec=symprec, - is_symmetry=sym_reduce, - ) + primitive_matrix = "auto" + phonon = Phonopy( + cell, + supercell_matrix, + primitive_matrix=primitive_matrix, + factor=factor, + symprec=symprec, + is_symmetry=sym_reduce, + ) phonon.generate_displacements(distance=displacement) set_of_forces = [np.array(forces) for forces in displacement_data["forces"]] - if born is not None: + if born is not None and epsilon_static is not None: if full_born: # TODO: if this is a good way when user provide data @@ -221,8 +225,11 @@ def from_forces_born( kpath_dict, kpath_concrete = cls.get_kpath( get_pmg_structure(phonon.primitive), kpath_scheme ) + + # Okay or do I need to implement + # a fallback in case "npoints" band is not implemented? qpoints, connections = get_band_qpoints_and_path_connections( - kpath_concrete, npoints=npoints_band + kpath_concrete, npoints=kwargs["npoints_band"] ) # add option to disable phonon bandstructure computation? @@ -235,11 +242,16 @@ def from_forces_born( filename_band_yaml, labels_dict=kpath_dict, has_nac=born is not None ) new_plotter = PhononBSPlotter(bs=bs_symm_line) + new_plotter.save_plot( - "phonon_band_structure.eps", img_format=img_format, units=units + "phonon_band_structure.eps", + img_format=kwargs["img_format"], + units=kwargs["units"], ) # add a free energy document? - imaginary_modes = bs_symm_line.has_imaginary_freq(tol=tol_imaginary_modes) + imaginary_modes = bs_symm_line.has_imaginary_freq( + tol=kwargs["tol_imaginary_modes"] + ) # gets data for visualization on website - yaml is also enough phononwebsite_dict = bs_symm_line.as_phononwebsite() @@ -248,7 +260,7 @@ def from_forces_born( # get phonon density of states filename_dos_yaml = "phonon_dos.yaml" kpoint = Kpoints.automatic_density( - structure=structure, kppa=kpoint_density_dos, force_gamma=True + structure=structure, kppa=kwargs["kpoint_density_dos"], force_gamma=True ) phonon.run_mesh(kpoint.kpts[0]) phonon.run_total_dos() @@ -257,11 +269,13 @@ def from_forces_born( new_plotter_dos = PhononDosPlotter() new_plotter_dos.add_dos(label="total", dos=dos) new_plotter_dos.save_plot( - filename="phonon_dos.eps", img_format=img_format, units=units + filename="phonon_dos.eps", + img_format=kwargs["img_format"], + units=kwargs["units"], ) # add tmin tmax tstep - temperature_range = np.arange(tmin, tmax, tstep) + temperature_range = np.arange(kwargs["tmin"], kwargs["tmax"], kwargs["tstep"]) free_energy = [ dos.helmholtz_free_energy(structure=structure, t=temperature) for temperature in temperature_range @@ -272,16 +286,24 @@ def from_forces_born( structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms ) - if create_thermal_displacements: + if kwargs["create_thermal_displacements"]: phonon.run_mesh( kpoint.kpts[0], with_eigenvectors=True, is_mesh_symmetry=False ) phonon.run_thermal_displacement_matrices( - t_min=tmin, t_max=tmax, t_step=tstep, freq_min=freq_min + t_min=kwargs["tmin_thermal_displacements"], + t_max=kwargs["tmax_thermal_displacements"], + t_step=kwargs["tstep_thermal_displacements"], + freq_min=kwargs["freq_min_thermal_displacements"], ) # will compute thermal displacement matrices - for i, temp in enumerate(range(tmin, tmax, tstep)): + temperature_range_thermal_displacements = range( + kwargs["tmin_thermal_displacements"], + kwargs["tmax_thermal_displacements"], + kwargs["tstep_thermal_displacements"], + ) + for i, temp in enumerate(temperature_range_thermal_displacements): phonon.thermal_displacement_matrices.write_cif( get_phonopy_structure(structure), i, @@ -299,8 +321,6 @@ def from_forces_born( tdisp_mat = None tdisp_mat_cif = None - # TODO: We could also provide IR spectra - # with dipole approximation if BORN charges are supplied?! return cls( structure=structure, ph_bs=bs_symm_line, @@ -309,7 +329,9 @@ def from_forces_born( temperatures=temperature_range.tolist(), total_energy=total_energy / formula_units, has_imaginary_modes=imaginary_modes, - force_constants=phonon.force_constants.tolist(), + force_constants=phonon.force_constants.tolist() + if kwargs["store_force_constants"] + else None, born=borns.tolist() if borns is not None else None, epsilon_static=epsilon.tolist() if epsilon is not None else None, dft_phononwebsite=phononwebsite_dict, @@ -318,12 +340,19 @@ def from_forces_born( code="vasp", thermal_displacement_matrix_cif=tdisp_mat_cif, thermal_displacement_matrix=tdisp_mat, - npoints_band=npoints_band, + npoints_band=kwargs["npoints_band"], kpath_scheme=kpath_scheme, - kpoint_density_dos=kpoint_density_dos, - freq_min=freq_min, - uuids=displacement_data["uuids"], - job_dirs=displacement_data["dirs"], + kpoint_density_dos=kwargs["kpoint_density_dos"], + freq_min_thermal_displacements=kwargs["freq_min"], + temperatures_thermal_displacements=temperature_range_thermal_displacements, + displacements_uuids=displacement_data["uuids"], + displacements_job_dirs=displacement_data["dirs"], + static_run_job_dir=kwargs["static_run_job_dir"], + static_run_uuid=kwargs["static_run_uuid"], + born_run_job_dir=kwargs["born_run_job_dir"], + born_run_uuid=kwargs["born_run_uuid"], + optimization_run_job_dir=kwargs["optimization_run_job_dir"], + optimization_run_uuid=kwargs["optimization_run_uuid"], ) @staticmethod @@ -337,7 +366,7 @@ def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): if kpath_scheme in [ "setyawan_curtarolo", - "hinuma", + "hinuma", # is the same as seekpath?! "latimer_munro", "all_pymatgen", ]: From 3af674b00e486163d7a600292c3d4a5fecba62ff Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 7 Jul 2022 17:36:18 +0200 Subject: [PATCH 13/73] Fix kwargs --- src/atomate2/vasp/schemas/phonons.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 0e1829775..ec041e36f 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -343,7 +343,7 @@ def from_forces_born( npoints_band=kwargs["npoints_band"], kpath_scheme=kpath_scheme, kpoint_density_dos=kwargs["kpoint_density_dos"], - freq_min_thermal_displacements=kwargs["freq_min"], + freq_min_thermal_displacements=kwargs["freq_min_thermal_displacements"], temperatures_thermal_displacements=temperature_range_thermal_displacements, displacements_uuids=displacement_data["uuids"], displacements_job_dirs=displacement_data["dirs"], From 393d2879cc24b2426121749bb9d2c88dd2289fa0 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 7 Jul 2022 19:17:48 +0200 Subject: [PATCH 14/73] Fix failures --- src/atomate2/vasp/schemas/phonons.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index ec041e36f..ef3d67b68 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -298,7 +298,7 @@ def from_forces_born( ) # will compute thermal displacement matrices - temperature_range_thermal_displacements = range( + temperature_range_thermal_displacements = np.arange( kwargs["tmin_thermal_displacements"], kwargs["tmax_thermal_displacements"], kwargs["tstep_thermal_displacements"], @@ -344,7 +344,7 @@ def from_forces_born( kpath_scheme=kpath_scheme, kpoint_density_dos=kwargs["kpoint_density_dos"], freq_min_thermal_displacements=kwargs["freq_min_thermal_displacements"], - temperatures_thermal_displacements=temperature_range_thermal_displacements, + temperatures_thermal_displacements=temperature_range_thermal_displacements.tolist(), displacements_uuids=displacement_data["uuids"], displacements_job_dirs=displacement_data["dirs"], static_run_job_dir=kwargs["static_run_job_dir"], From 92e1bf8a52b1a1f2a2147616190b34e47f7632a7 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 3 Aug 2022 12:36:20 +0200 Subject: [PATCH 15/73] precommit --- src/atomate2/vasp/flows/phonons.py | 17 ++++++++++++----- src/atomate2/vasp/schemas/phonons.py | 4 ++-- 2 files changed, 14 insertions(+), 7 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index efb76176d..16a6526b9 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -9,6 +9,7 @@ from jobflow import Flow, Maker from pymatgen.core.structure import Structure +from atomate2 import SETTINGS from atomate2.common.schemas.math import Matrix3D from atomate2.vasp.flows.core import DoubleRelaxMaker from atomate2.vasp.jobs.base import BaseVaspMaker @@ -55,7 +56,11 @@ class PhononMaker(Maker): sym_reduce : bool Whether to reduce the number of deformations using symmetry. symprec : float - Symmetry precision to use in the reduction of symmetry. + Symmetry precision to use in the + reduction of symmetry to find the primitive/conventional cell + (use_primitive_standard_structure, use_conventional_standard_structure) + symprec_phonopy : float + Symmetry precision for all phonopy-related symmetry searches displacement: float displacement distance for phonons min_length: float @@ -82,7 +87,8 @@ class PhononMaker(Maker): We will however use seekpath and primitive structures from phonopy to compute the phonon band structure bulk_relax_maker : .BaseVaspMaker or None - A maker to perform a tight relaxation on the bulk. Set to ``None`` to skip the + A maker to perform a tight relaxation on the bulk. + Set to ``None`` to skip the bulk relaxation generate_phonon_diplsacements_kwargs: dict keyword arguments paseed to :oj: enerate_phonon_displacements @@ -121,7 +127,8 @@ class PhononMaker(Maker): # to easily use other codes to compute phonons? name: str = "phonon" sym_reduce: bool = True - symprec: float = 0.001 # SETTINGS.SYMPREC + symprec: float = SETTINGS.SYMPREC + symprec_phonopy: float = 0.001 displacement: float = 0.01 min_length: float | None = 20.0 use_primitive_standard_structure: bool = False @@ -235,7 +242,7 @@ def make( supercell_matrix=self.supercell_matrix, displacement=self.displacement, sym_reduce=self.sym_reduce, - symprec=self.symprec, + symprec=self.symprec_phonopy, use_standard_primitive=self.use_primitive_standard_structure, kpath_scheme=self.kpath_scheme, code=self.code, @@ -285,7 +292,7 @@ def make( supercell_matrix=self.supercell_matrix, displacement=self.displacement, sym_reduce=self.sym_reduce, - symprec=self.symprec, + symprec=self.symprec_phonopy, use_standard_primitive=self.use_primitive_standard_structure, kpath_scheme=self.kpath_scheme, code=self.code, diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index ef3d67b68..0ccf83f8e 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -5,7 +5,7 @@ from typing import List, Union import numpy as np -from phonopy import Phonopy, load +from phonopy import Phonopy from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections from phonopy.structure.symmetry import elaborate_borns_and_epsilon from phonopy.units import VaspToTHz @@ -219,7 +219,7 @@ def from_forces_born( # still not working phonon.save("phonopy.yaml") - phonon = load("phonopy.yaml") + # phonon = load("phonopy.yaml") # get phonon band structure kpath_dict, kpath_concrete = cls.get_kpath( From b9a8eae9ca83e7a03c709c123dd072fe93a86eb1 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 3 Aug 2022 17:34:15 +0200 Subject: [PATCH 16/73] clean up document --- src/atomate2/vasp/flows/phonons.py | 33 ++++--- src/atomate2/vasp/schemas/phonons.py | 143 ++++++++++++++++----------- 2 files changed, 104 insertions(+), 72 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 16a6526b9..e4ff60971 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -96,22 +96,6 @@ class PhononMaker(Maker): Keyword arguments passed to :obj:`run_phonon_displacements__kwargs`. born_maker: .BaseVaspMaker or None Maker to compute the BORN charges. - born_manual: Matrix3D - Instead of recomputing born charges and epsilon, - these values can also be provided manually. born_maker has to - be None - if full_born==False, it will expect Phonopy convention for symmetrically - inequivalent atoms - if fullborn==True, it will expect VASP convention with information for - every atom in unit cell. Please be careful when converting - structures within in this workflow - full_born: bool - reduced born file (only symmerically inequivalent atoms) - or full information on born - epsilon_static_manual: Matrix3D - Instead of recomputing born charges and epsilon, - these values can also be provided manually. born_maker has to - be None phonon_displacement_maker : .BaseVaspMaker or None Maker used to compute the forces for a supercell. generate_frequencies_eigenvectors_kwargs : dict @@ -167,6 +151,23 @@ def make( A pymatgen structure. prev_vasp_dir : str or Path or None A previous vasp calculation directory to use for copying outputs. + born_manual: Matrix3D + Instead of recomputing born charges and epsilon, + these values can also be provided manually. born_maker has to + be None + if full_born==False, it will expect Phonopy convention for symmetrically + inequivalent atoms + if fullborn==True, it will expect VASP convention with information for + every atom in unit cell. Please be careful when converting + structures within in this workflow + full_born: bool + reduced born file (only symmerically inequivalent atoms) + or full information on born + epsilon_static_manual: Matrix3D + Instead of recomputing born charges and epsilon, + these values can also be provided manually. born_maker has to + be None + """ # TODO: check how magnetic structures are treated? # only ferromagnetic settings? diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 0ccf83f8e..0b2521749 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -31,6 +31,59 @@ __all__ = ["PhononBSDOSDoc"] +class PhononComputationalSettings(BaseModel): + # could be optional and implemented at a later stage? + npoints_band: int = Field("number of points for band structure computation") + kpath_scheme: str = Field("indicates the kpath scheme") + kpoint_density_dos: int = Field( + "number of points for computation of free energies and densities of states", + ) + + +class ThermalDisplacementData(BaseModel): + freq_min_thermal_displacements: float = Field( + "cutoff frequency in THz to avoid numerical issues in the " + "computation of the thermal displacement parameters" + ) + thermal_displacement_matrix_cif: List[List[Matrix3D]] = Field( + None, description="field including thermal displacement matrices in cif format" + ) + thermal_displacement_matrix: List[List[Matrix3D]] = Field( + None, + description="field including thermal displacement matrices in cartesian coordinate system", + ) + + temperatures_thermal_displacements: List[int] = Field( + None, + description="temperatures at which the thermal displacement matrices" + "have been computed", + ) + + +class PhononUUIDs(BaseModel): + optimization_run_uuid: str = Field(None, description="optimization run uuid") + displacements_uuids: List[str] = Field( + None, description="The uuids of the displacement jobs." + ) + static_run_uuid: str = Field(None, description="static run uuid") + born_run_uuid: str = Field(None, description="born run uuid") + + +class PhononJobDirs(BaseModel): + displacements_job_dirs: List[str] = Field( + None, description="The directories where the displacement jobs were run." + ) + static_run_job_dir: str = Field( + None, description="Directory where static run was performed." + ) + born_run_job_dir: str = Field( + None, description="Directory where born run was performed." + ) + optimization_run_job_dir: str = Field( + None, description="Directory where optimization run was performed." + ) + + class PhononBSDOSDoc(BaseModel): """ Phonon band structures and density of states data. @@ -96,47 +149,18 @@ class PhononBSDOSDoc(BaseModel): ) code: str = Field("String describing the code for the computation") - thermal_displacement_matrix_cif: List[List[Matrix3D]] = Field( - None, description="field including thermal displacement matrices in cif format" - ) - thermal_displacement_matrix: List[List[Matrix3D]] = Field( - None, - description="field including thermal displacement matrices in cartesian coordinate system", - ) - # could be optional and implemented at a later stage? - npoints_band: int = Field("number of points for band structure computation") - kpath_scheme: str = Field("indicates the kpath scheme") - kpoint_density_dos: int = Field( - "number of points for computation of free energies and densities of states", - ) - freq_min_thermal_displacements: float = Field( - "cutoff frequency in THz to avoid numerical issues in the " - "computation of the thermal displacement parameters" - ) - temperatures_thermal_displacements: List[int] = Field( - None, - description="temperatures at which the thermal displacement matrices" - "have been computed", - ) - displacements_uuids: List[str] = Field( - None, description="The uuids of the displacement jobs." - ) - displacements_job_dirs: List[str] = Field( - None, description="The directories where the displacement jobs were run." - ) - static_run_job_dir: str = Field( - None, description="Directory where static run was performed." + phonopy_settings: PhononComputationalSettings = Field( + "Field including settings for Phonopy" ) - static_run_uuid: str = Field(None, description="static run uuid") - born_run_job_dir: str = Field( - None, description="Directory where born run was performed." - ) - born_run_uuid: str = Field(None, description="born run uuid") - optimization_run_job_dir: str = Field( - None, description="Directory where optimization run was performed." + + thermal_displacement_data: ThermalDisplacementData = Field( + "Includes all data of the " "computation of the thermal displacements" ) - optimization_run_uuid: str = Field(None, description="optimization run uuid") + + jobdirs: PhononJobDirs = Field("Field including all relevant job directories") + + uuids: PhononUUIDs = Field("Field including all relevant uuids") @classmethod def from_forces_born( @@ -217,9 +241,7 @@ def from_forces_born( phonon.produce_force_constants(forces=set_of_forces) - # still not working phonon.save("phonopy.yaml") - # phonon = load("phonopy.yaml") # get phonon band structure kpath_dict, kpath_concrete = cls.get_kpath( @@ -255,7 +277,6 @@ def from_forces_born( # gets data for visualization on website - yaml is also enough phononwebsite_dict = bs_symm_line.as_phononwebsite() - # TODO: should we include any other animation output? # get phonon density of states filename_dos_yaml = "phonon_dos.yaml" @@ -338,21 +359,31 @@ def from_forces_born( supercell_matrix=phonon.supercell_matrix.tolist(), primitive_matrix=phonon.primitive_matrix.tolist(), code="vasp", - thermal_displacement_matrix_cif=tdisp_mat_cif, - thermal_displacement_matrix=tdisp_mat, - npoints_band=kwargs["npoints_band"], - kpath_scheme=kpath_scheme, - kpoint_density_dos=kwargs["kpoint_density_dos"], - freq_min_thermal_displacements=kwargs["freq_min_thermal_displacements"], - temperatures_thermal_displacements=temperature_range_thermal_displacements.tolist(), - displacements_uuids=displacement_data["uuids"], - displacements_job_dirs=displacement_data["dirs"], - static_run_job_dir=kwargs["static_run_job_dir"], - static_run_uuid=kwargs["static_run_uuid"], - born_run_job_dir=kwargs["born_run_job_dir"], - born_run_uuid=kwargs["born_run_uuid"], - optimization_run_job_dir=kwargs["optimization_run_job_dir"], - optimization_run_uuid=kwargs["optimization_run_uuid"], + thermal_displacement_data={ + "temperatures_thermal_displacements": temperature_range_thermal_displacements.tolist(), + "thermal_displacement_matrix_cif": tdisp_mat_cif, + "thermal_displacement_matrix": tdisp_mat, + "freq_min_thermal_displacements": kwargs[ + "freq_min_thermal_displacements" + ], + }, + jobdirs={ + "displacements_job_dirs": displacement_data["dirs"], + "static_run_job_dir": kwargs["static_run_job_dir"], + "born_run_job_dir": kwargs["born_run_job_dir"], + "optimization_run_job_dir": kwargs["optimization_run_job_dir"], + }, + uuids={ + "displacements_uuids": displacement_data["uuids"], + "born_run_uuid": kwargs["born_run_uuid"], + "optimization_run_uuid": kwargs["optimization_run_uuid"], + "static_run_uuid": kwargs["static_run_uuid"], + }, + phonopy_settings={ + "npoints_band": kwargs["npoints_band"], + "kpath_scheme": kpath_scheme, + "kpoint_density_dos": kwargs["kpoint_density_dos"], + }, ) @staticmethod From 2bbe49374f8daee796b2263ccec4e4901b07506b Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 5 Aug 2022 14:15:05 +0200 Subject: [PATCH 17/73] Fix thermal displacement computation --- src/atomate2/vasp/flows/phonons.py | 12 +----------- src/atomate2/vasp/schemas/phonons.py | 22 ++++++++++++---------- 2 files changed, 13 insertions(+), 21 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index e4ff60971..c09a6727a 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -169,21 +169,11 @@ def make( be None """ - # TODO: check how magnetic structures are treated? - # only ferromagnetic settings? - # TODO: add more flexibility, allow other codes - # -> different conversion factors in phonopy needed # TODO: check if there is a better way to access # born charges than via outcar["born"]? # TODO: make sure all parameters are tight enough # for phonons! Cross-check with A.B. workflow - # TODO: check kpath and primitive structure convention! - # (if not possible yet) # TODO: can we add some kind of convergence test? - # TODO: can we get rid of the dependency - # on a phonopy function not part of the API? - # TODO: switch off charge creation for - # static phonon runs -> too much data # TODO: potentially improve supercell transformation - # does not always find cell with lattice parameters close to # 90 @@ -193,7 +183,6 @@ def make( not self.use_primitive_standard_structure and self.kpath_scheme != "seekpath" ): - # TODO: make it a warning? raise ValueError( "You can only use other kpath schemes with the primitive standard structure" ) @@ -277,6 +266,7 @@ def make( total_energy = total_dft_energy static_run_job_dir = None static_run_uuid = None + if self.born_maker is not None: epsilon_static = born_job.output.calcs_reversed[0].output.epsilon_static born = born_job.output.calcs_reversed[0].output.outcar["born"] diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 0b2521749..c7a3027a2 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -104,7 +104,6 @@ class PhononBSDOSDoc(BaseModel): description="Phonon density of states object.", ) - # TODO: improve this data structure free_energy_list: List[float] = Field( None, description="vibrational part of the free energies in kJ/mol per " @@ -209,7 +208,6 @@ def from_forces_born( is_symmetry=sym_reduce, ) phonon.generate_displacements(distance=displacement) - set_of_forces = [np.array(forces) for forces in displacement_data["forces"]] if born is not None and epsilon_static is not None: @@ -243,9 +241,10 @@ def from_forces_born( phonon.save("phonopy.yaml") # get phonon band structure - kpath_dict, kpath_concrete = cls.get_kpath( - get_pmg_structure(phonon.primitive), kpath_scheme + structure=get_pmg_structure(phonon.primitive), + kpath_scheme=kpath_scheme, + symprec=symprec, ) # Okay or do I need to implement @@ -308,6 +307,8 @@ def from_forces_born( / structure.composition.reduced_composition.num_atoms ) if kwargs["create_thermal_displacements"]: + # will compute thermal displacement matrices + # for the primitive cell (phonon.primitive!) phonon.run_mesh( kpoint.kpts[0], with_eigenvectors=True, is_mesh_symmetry=False ) @@ -318,7 +319,6 @@ def from_forces_born( freq_min=kwargs["freq_min_thermal_displacements"], ) - # will compute thermal displacement matrices temperature_range_thermal_displacements = np.arange( kwargs["tmin_thermal_displacements"], kwargs["tmax_thermal_displacements"], @@ -326,7 +326,7 @@ def from_forces_born( ) for i, temp in enumerate(temperature_range_thermal_displacements): phonon.thermal_displacement_matrices.write_cif( - get_phonopy_structure(structure), + phonon.primitive, i, filename="tdispmat_" + str(temp) + "K.cif", ) @@ -387,7 +387,9 @@ def from_forces_born( ) @staticmethod - def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): + def get_kpath( + structure: Structure, kpath_scheme: str, symprec: float, **kpath_kwargs + ): """ get high-symmetry points in k-space Args: @@ -397,18 +399,18 @@ def get_kpath(structure: Structure, kpath_scheme: str, **kpath_kwargs): if kpath_scheme in [ "setyawan_curtarolo", - "hinuma", # is the same as seekpath?! "latimer_munro", "all_pymatgen", + "hinuma", ]: if kpath_scheme == "all_pymatgen": kpath_scheme = "all" highsymmkpath = HighSymmKpath( - structure, path_type=kpath_scheme, **kpath_kwargs + structure, path_type=kpath_scheme, symprec=symprec, **kpath_kwargs ) kpath = highsymmkpath.kpath elif kpath_scheme == "seekpath": - highsymmkpath = KPathSeek(structure, **kpath_kwargs) + highsymmkpath = KPathSeek(structure, symprec=symprec, **kpath_kwargs) kpath = highsymmkpath._kpath path = copy.deepcopy(kpath["path"]) From 56076a4908df77482e5ddef53f258cc7514c3715 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sat, 6 Aug 2022 13:00:59 +0200 Subject: [PATCH 18/73] Add different supercell algorithm --- src/atomate2/vasp/files.py | 2 +- src/atomate2/vasp/flows/phonons.py | 27 +++++++----- src/atomate2/vasp/jobs/base.py | 1 - src/atomate2/vasp/jobs/phonons.py | 69 +++++++++++++++++++++++------- src/atomate2/vasp/sets/base.py | 32 ++++++++++---- 5 files changed, 94 insertions(+), 37 deletions(-) diff --git a/src/atomate2/vasp/files.py b/src/atomate2/vasp/files.py index 1939c5c9d..76c8a4262 100644 --- a/src/atomate2/vasp/files.py +++ b/src/atomate2/vasp/files.py @@ -177,7 +177,7 @@ def write_vasp_input_set( vis = input_set_generator.get_input_set( structure, prev_dir=prev_dir, potcar_spec=potcar_spec ) - + print(vis) if apply_incar_updates: vis.incar.update(SETTINGS.VASP_INCAR_UPDATES) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index c09a6727a..c324fb4c9 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -9,7 +9,6 @@ from jobflow import Flow, Maker from pymatgen.core.structure import Structure -from atomate2 import SETTINGS from atomate2.common.schemas.math import Matrix3D from atomate2.vasp.flows.core import DoubleRelaxMaker from atomate2.vasp.jobs.base import BaseVaspMaker @@ -59,12 +58,16 @@ class PhononMaker(Maker): Symmetry precision to use in the reduction of symmetry to find the primitive/conventional cell (use_primitive_standard_structure, use_conventional_standard_structure) - symprec_phonopy : float - Symmetry precision for all phonopy-related symmetry searches + and to handle all symmetry-related tasks in phonopy displacement: float displacement distance for phonons min_length: float min length of the supercell that will be build + prefer_90_degrees: bool + if set to True, supercell algorithm will first try to find a supercell + with 3 90 degree angles + get_supercell_kwargs: additional arguments + to determine supercell supercell_matrix: list instead of min_length, also a supercell_matrix can be given, e.g. [[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0] @@ -107,14 +110,13 @@ class PhononMaker(Maker): determines the dft code. currently only vasp is implemented """ - # TODO: add some unit conversion factors - # to easily use other codes to compute phonons? name: str = "phonon" sym_reduce: bool = True - symprec: float = SETTINGS.SYMPREC - symprec_phonopy: float = 0.001 + symprec: float = 1e-4 displacement: float = 0.01 min_length: float | None = 20.0 + prefer_90_degrees: bool = True + get_supercell_size_kwargs: dict = field(default_factory=dict) use_primitive_standard_structure: bool = False use_conventional_standard_structure: bool = False bulk_relax_maker: BaseVaspMaker | None = field( @@ -216,7 +218,12 @@ def make( if supercell_matrix is not None: self.supercell_matrix = None else: - supercell_job = get_supercell_size(structure, self.min_length) + supercell_job = get_supercell_size( + structure, + self.min_length, + self.prefer_90_degrees, + **self.get_supercell_size_kwargs, + ) jobs.append(supercell_job) self.supercell_matrix = supercell_job.output @@ -232,7 +239,7 @@ def make( supercell_matrix=self.supercell_matrix, displacement=self.displacement, sym_reduce=self.sym_reduce, - symprec=self.symprec_phonopy, + symprec=self.symprec, use_standard_primitive=self.use_primitive_standard_structure, kpath_scheme=self.kpath_scheme, code=self.code, @@ -283,7 +290,7 @@ def make( supercell_matrix=self.supercell_matrix, displacement=self.displacement, sym_reduce=self.sym_reduce, - symprec=self.symprec_phonopy, + symprec=self.symprec, use_standard_primitive=self.use_primitive_standard_structure, kpath_scheme=self.kpath_scheme, code=self.code, diff --git a/src/atomate2/vasp/jobs/base.py b/src/atomate2/vasp/jobs/base.py index f2f3ae80c..56e081b6f 100644 --- a/src/atomate2/vasp/jobs/base.py +++ b/src/atomate2/vasp/jobs/base.py @@ -133,7 +133,6 @@ def make(self, structure: Structure, prev_vasp_dir: str | Path | None = None): if "from_prev" not in self.write_input_set_kwargs: self.write_input_set_kwargs["from_prev"] = from_prev - # write vasp input files write_vasp_input_set( structure, self.input_set_generator, **self.write_input_set_kwargs diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 17300f1f9..534f9c409 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -21,7 +21,7 @@ from atomate2.common.schemas.math import Matrix3D from atomate2.vasp.jobs.base import BaseVaspMaker from atomate2.vasp.schemas.phonons import PhononBSDOSDoc -from atomate2.vasp.sets.base import VaspInputSetGenerator +from atomate2.vasp.sets.base import VaspInputGenerator from atomate2.vasp.sets.core import StaticSetGenerator logger = logging.getLogger(__name__) @@ -51,20 +51,57 @@ def structure_to_conventional(structure: Structure, symprec: float): # TODO: maybe add an alternative algorithm @job def get_supercell_size( - structure: Structure, - min_length: float, - mode: str = "cheap", - distance_to_min: float = 10, + structure: Structure, min_length: float, prefer_90_degrees: bool, **kwargs ): - # cheap mode will use CubicSupercellTransformation from pymatgen - # TODO: include an expensive method testing all possible combinations - # and preferring cells with 3 90 degree angles over - if mode == "cheap": - transformation = CubicSupercellTransformation(min_length=min_length) - transformation.apply_transformation(structure=structure) - supercell_matrix = transformation.transformation_matrix.tolist() - elif mode == "expensive": - pass + if "min_atoms" not in kwargs: + kwargs["min_atoms"] = None + if "force_diagonal" not in kwargs: + kwargs["force_diagonal"] = False + + if not prefer_90_degrees: + if "max_atoms" not in kwargs: + kwargs["max_atoms"] = None + transformation = CubicSupercellTransformation( + min_length=min_length, + min_atoms=kwargs["min_atoms"], + max_atoms=kwargs["max_atoms"], + force_diagonal=kwargs["force_diagonal"], + force_90_degrees=False, + ) + structure = transformation.apply_transformation(structure=structure) + + else: + if "max_atoms" not in kwargs: + max_atoms = 1000 + else: + max_atoms = kwargs["max_atoms"] + if "angle_tolerance" not in kwargs: + kwargs["angle_tolerance"] = 1e-2 + try: + transformation = CubicSupercellTransformation( + min_length=min_length, + min_atoms=kwargs["min_atoms"], + max_atoms=max_atoms, + force_diagonal=kwargs["force_diagonal"], + force_90_degrees=True, + angle_tolerance=kwargs["angle_tolerance"], + ) + transformation.apply_transformation(structure=structure) + + except AttributeError: + if "max_atoms" not in kwargs: + kwargs["max_atoms"] = None + + transformation = CubicSupercellTransformation( + min_length=min_length, + min_atoms=kwargs["min_atoms"], + max_atoms=kwargs["max_atoms"], + force_diagonal=kwargs["force_diagonal"], + force_90_degrees=False, + ) + transformation.apply_transformation(structure=structure) + + supercell_matrix = transformation.transformation_matrix.tolist() return supercell_matrix @@ -270,7 +307,7 @@ class PhononDisplacementMaker(BaseVaspMaker): ---------- name : str The job name. - input_set_generator : .VaspInputSetGenerator + input_set_generator : .VaspInputGenerator A generator used to make the input set. write_input_set_kwargs : dict Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. @@ -294,7 +331,7 @@ class PhononDisplacementMaker(BaseVaspMaker): # TODO: test these values! # TODO: change smearing? - input_set_generator: VaspInputSetGenerator = field( + input_set_generator: VaspInputGenerator = field( default_factory=lambda: StaticSetGenerator( user_kpoints_settings={"grid_density": 7000}, user_incar_settings={ diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index 63af24fc6..7cf694dd9 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -380,6 +380,7 @@ def get_input_set( # type: ignore vasprun=vasprun, outcar=outcar, ) + kspacing = self._kspacing(incar_updates) kpoints = self._get_kpoints(structure, kpoints_updates, kspacing) incar = self._get_incar( @@ -618,6 +619,7 @@ def _get_incar( self.auto_kspacing, bandgap, kpoints, + previous_incar is None, ) # handle auto ISPIN @@ -943,7 +945,13 @@ def _remove_unused_incar_params(incar, skip=None): def _set_kspacing( - incar, incar_settings, user_incar_settings, auto_kspacing, bandgap, kpoints + incar, + incar_settings, + user_incar_settings, + auto_kspacing, + bandgap, + kpoints, + from_prev, ): """ Set KSPACING in an INCAR. @@ -952,6 +960,7 @@ def _set_kspacing( if kspacing set in user_incar_settings then use that if auto_kspacing then do that if kspacing is set in config use that. + if from_prev is True, ISMEAR will be set according to the band gap """ if kpoints is not None: # unset KSPACING as we are using a KPOINTS file @@ -968,15 +977,20 @@ def _set_kspacing( elif "KSPACING" in user_incar_settings: incar["KSPACING"] = user_incar_settings["KSPACING"] elif incar_settings.get("KSPACING") and auto_kspacing: + # will always default to 0.22 in first run as one + # cannot be sure if one treats a metal or + # semiconductor/insulator incar["KSPACING"] = _get_kspacing(bandgap) - - # be careful to not override user_incar_settings - if bandgap == 0: - incar["SIGMA"] = user_incar_settings.get("SIGMA", 0.2) - incar["ISMEAR"] = user_incar_settings.get("ISMEAR", 2) - else: - incar["SIGMA"] = user_incar_settings.get("SIGMA", 0.05) - incar["ISMEAR"] = user_incar_settings.get("ISMEAR", -5) + # This should default to ISMEAR=0 if band gap is not known (first computation) + # if not from_prev: + # # be careful to not override user_incar_settings + if not from_prev: + if bandgap == 0: + incar["SIGMA"] = user_incar_settings.get("SIGMA", 0.2) + incar["ISMEAR"] = user_incar_settings.get("ISMEAR", 2) + else: + incar["SIGMA"] = user_incar_settings.get("SIGMA", 0.05) + incar["ISMEAR"] = user_incar_settings.get("ISMEAR", -5) elif incar_settings.get("KSPACING"): incar["KSPACING"] = incar_settings["KSPACING"] From acf27322ddad2b7efa8474b28e4cb0a7017f873c Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 10 Aug 2022 11:32:00 +0200 Subject: [PATCH 19/73] Clean up documentation --- src/atomate2/vasp/flows/phonons.py | 64 +++++++------ src/atomate2/vasp/jobs/phonons.py | 134 +++++++++++++++++++++++---- src/atomate2/vasp/schemas/phonons.py | 107 +++++++++++++++------ 3 files changed, 236 insertions(+), 69 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index c324fb4c9..104712d53 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -68,9 +68,6 @@ class PhononMaker(Maker): with 3 90 degree angles get_supercell_kwargs: additional arguments to determine supercell - supercell_matrix: list - instead of min_length, also a supercell_matrix can - be given, e.g. [[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0] use_primitive_standard_structure: bool this will enforce to start the phonon computation from the primitive standard structure @@ -87,27 +84,42 @@ class PhononMaker(Maker): High-throughput electronic band structure calculations: Challenges and tools. Computational Materials Science, 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010. - We will however use seekpath and primitive structures - from phonopy to compute the phonon band structure + We will however use seekpath and primitive structures + as determined by from phonopy to compute the phonon band structure bulk_relax_maker : .BaseVaspMaker or None A maker to perform a tight relaxation on the bulk. Set to ``None`` to skip the bulk relaxation + static_energy_maker : .BaseVaspMaker or None + A maker to perform the computation of the DFT energy on the bulk. + Set to ``None`` to skip the + static energy computation generate_phonon_diplsacements_kwargs: dict - keyword arguments paseed to :oj: enerate_phonon_displacements + keyword arguments paseed to :obj: generate_phonon_displacements run_phonon_displacements_kwargs : dict - Keyword arguments passed to :obj:`run_phonon_displacements__kwargs`. + Keyword arguments passed to :obj:`run_phonon_displacements`. born_maker: .BaseVaspMaker or None Maker to compute the BORN charges. phonon_displacement_maker : .BaseVaspMaker or None Maker used to compute the forces for a supercell. generate_frequencies_eigenvectors_kwargs : dict Keyword arguments passed to :obj:`generate_frequencies_eigenvectors`. + create_thermal_displacements: bool + Bool that determines if thermal_displacement_matrices are computed kpath_scheme: str - scheme to generate kpoints. Please be aware t - hat you can only use seekpath with any kind of cell + scheme to generate kpoints. Please be aware that + you can only use seekpath with any kind of cell + Otherwise, please use the standard primitive structure + Available schemes are: + "seekpath", "hinuma", "setyawan_curtarolo", "latimer_munro", + "all". "seekpath" and "hinuma" are the same definition but + seekpath can be used with any kind of unit cell as + it relies on phonopy to handle the relationship + to the primitive cell and not pymatgen code: str - determines the dft code. currently only vasp is implemented + determines the dft code. currently only vasp is implemented. + This keyword might enable the implementation of other codes + in the future """ name: str = "phonon" @@ -141,11 +153,11 @@ def make( born_manual: List[Matrix3D] | None = None, full_born: bool = True, epsilon_static_manual: Matrix3D | None = None, - supercell_matrix: Matrix3D | None = None, total_dft_energy: float | None = None, + supercell_matrix: Matrix3D | None = None, ): """ - Make flow to calculate the elastic constant. + Make flow to calculate the phonon properties. Parameters ---------- @@ -166,20 +178,18 @@ def make( reduced born file (only symmerically inequivalent atoms) or full information on born epsilon_static_manual: Matrix3D + The high-frequency dielectric constant Instead of recomputing born charges and epsilon, these values can also be provided manually. born_maker has to be None - + total_dft_energy: float + Instead of recomputing the energy of the bulk structure every time, + this value can also be provided in eV. Please make sure that + it fits to the cell you are generating within this workflow + supercell_matrix: list + instead of min_length, also a supercell_matrix can + be given, e.g. [[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0] """ - # TODO: check if there is a better way to access - # born charges than via outcar["born"]? - # TODO: make sure all parameters are tight enough - # for phonons! Cross-check with A.B. workflow - # TODO: can we add some kind of convergence test? - # TODO: potentially improve supercell transformation - - # does not always find cell with lattice parameters close to - # 90 - # TODO: make sure the workflow works if BORN=0 if ( not self.use_primitive_standard_structure @@ -194,7 +204,7 @@ def make( "hinuma", "setyawan_curtarolo", "latimer_munro", - "all_pymatgen", + "all", ]: raise ValueError("kpath scheme is not implemented") @@ -275,6 +285,8 @@ def make( static_run_uuid = None if self.born_maker is not None: + # I am not happy how we currently access "born" charges + # This is very vasp specific code epsilon_static = born_job.output.calcs_reversed[0].output.epsilon_static born = born_job.output.calcs_reversed[0].output.outcar["born"] full_born = True @@ -309,6 +321,6 @@ def make( ) jobs.append(phonon_collect) - # # create a flow including all jobs for a phonon computation - my_flow = Flow(jobs, phonon_collect.output) - return my_flow + # create a flow including all jobs for a phonon computation + flow = Flow(jobs, phonon_collect.output) + return flow diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 534f9c409..e905e15d5 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -37,22 +37,52 @@ @job -def structure_to_primitive(structure, symprec): +def structure_to_primitive(structure: Structure, symprec: float): + """ + Job hat creates a standard primitive structure + Parameters + ---------- + structure: Structure object + symprec: float + precision to determine symmetry + + """ sga = SpacegroupAnalyzer(structure, symprec=symprec) return sga.get_primitive_standard_structure() @job def structure_to_conventional(structure: Structure, symprec: float): + """ + Job hat creates a standard conventional structure + Parameters + ---------- + structure: Structure object + symprec: float + precision to determine symmetry + + + """ sga = SpacegroupAnalyzer(structure, symprec=symprec) return sga.get_conventional_standard_structure() -# TODO: maybe add an alternative algorithm @job def get_supercell_size( structure: Structure, min_length: float, prefer_90_degrees: bool, **kwargs ): + """ + + Parameters + ---------- + structure: Structure Object + min_length: float + minimum length of cell in Angstrom + prefer_90_degrees: bool + if True, the algorithm will try to find a cell with 90 degree angles first + **kwargs: + + """ if "min_atoms" not in kwargs: kwargs["min_atoms"] = None if "force_diagonal" not in kwargs: @@ -68,7 +98,7 @@ def get_supercell_size( force_diagonal=kwargs["force_diagonal"], force_90_degrees=False, ) - structure = transformation.apply_transformation(structure=structure) + transformation.apply_transformation(structure=structure) else: if "max_atoms" not in kwargs: @@ -117,16 +147,24 @@ def generate_phonon_displacements( code: str, ): """ - Generate phonon displacements. - + will generate displacement structures based on phonopy Parameters ---------- - phonopy_object: Phonopy_object - - Returns - ------- - List[Deformation] - A list of displacements. + structure: Structure object + supercell_matrix: np.array + array to describe supercell matrix + displacement: float + displacement in Angstrom + sym_reduce: bool + if True, symmetry will be used to generate displacements + symprec: float + precision to determine symmetry + use_standard_primitive: bool + will the standard primitive be used for the computation + kpath_scheme: str + scheme to generate kpath + code: + code to perform the computations """ cell = get_phonopy_structure(structure) if code == "vasp": @@ -178,7 +216,7 @@ def generate_frequencies_eigenvectors( born_run_uuid=None, static_run_job_dir: str | Path | None = None, static_run_uuid=None, - optimization_run_job_dir=None, + optimization_run_job_dir: str | Path | None = None, optimization_run_uuid=None, # combine serval of these options npoints_band: int = 100, @@ -197,10 +235,76 @@ def generate_frequencies_eigenvectors( store_force_constants=True, ): """ - Compute phonon band structures and density of states. Parameters ---------- + structure: Structure object + supercell_matrix: np.array + array to describe supercell + displacement: float + displacement in Angstrom used for supercell computation + sym_reduce: bool + if True, symmetry will be used in phonopy + symprec: float + precision to determine symmetry + use_standard_primitive: bool + if true, standard primitive cell will be used + kpath_scheme: str + kpath scheme for phonon band structure computation + code: str + code to run computations + displacement_data: dict + outputs from displacements + total_energy: float + total energy of cell in eV + epsilon_static: Matrix3D + The high-frequency dielectric constant + born: Matrix3D + Born charges + full_born: bool + if true, vasp convention for born charges will be used, + otherwise reduced convention from phonopy + born_run_job_dir: str, Path + path to directory where born has been run + born_run_uuid: + uuid for born computation + static_run_job_dir:str, Path + path to directory where static run has been performed + static_run_uuid: + uuid for static computation + optimization_run_job_dir: str, Path + path to directory where optimization has been run + optimization_run_uuid: + uuid for optimization + npoints_band: int + number of points for band structure computations + kpoint_density_dos: int + density of the density of states computation + tol_imaginary_modes: float + tolerance to detect imaginary modes + tmin: float + minimum temperature to compute free energy + tmax: float + maximum temperature to compute free energy + tstep: float + temperature step to compute free energy + units: str + unit for phonon band structure and phonon density of states + img_format: str + in which format will the phonon band structure and density of states be produced + create_thermal_displacements: bool + if True, thermal_displacement_matrices will be computed + freq_min_thermal_displacements: float + will set the frequencies to cutoff for + the computation of the thermal_displacement_matrices + tmin_thermal_displacements: + minimum temperature to compute thermal displacement matrices + tmax_thermal_displacements: + maximum temperature to compute thermal displacement matrices + tstep_thermal_displacements: + temperature step to compute thermal displacement matrices + store_force_constants: bool + if true, force constants will be stored later on """ phonon_doc = PhononBSDOSDoc.from_forces_born( @@ -297,7 +401,7 @@ def run_phonon_displacements( @dataclass class PhononDisplacementMaker(BaseVaspMaker): """ - Maker to perform an static calculation as a part of the finite displacement method. + Maker to perform a static calculation as a part of the finite displacement method. The input set is for a static run with tighter convergence parameters. Both the k-point mesh density and convergence parameters @@ -329,8 +433,6 @@ class PhononDisplacementMaker(BaseVaspMaker): name: str = "phonon static" - # TODO: test these values! - # TODO: change smearing? input_set_generator: VaspInputGenerator = field( default_factory=lambda: StaticSetGenerator( user_kpoints_settings={"grid_density": 7000}, diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index c7a3027a2..abe61f87c 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -32,6 +32,10 @@ class PhononComputationalSettings(BaseModel): + """ + Collection to store computational settings for the phonon computation + """ + # could be optional and implemented at a later stage? npoints_band: int = Field("number of points for band structure computation") kpath_scheme: str = Field("indicates the kpath scheme") @@ -41,6 +45,12 @@ class PhononComputationalSettings(BaseModel): class ThermalDisplacementData(BaseModel): + """ + Collection to store information on the thermal displacement matrices + """ + + # TODO: check if we could add a connection + # to a pymatgen class for thermal displacement matrices freq_min_thermal_displacements: float = Field( "cutoff frequency in THz to avoid numerical issues in the " "computation of the thermal displacement parameters" @@ -52,7 +62,6 @@ class ThermalDisplacementData(BaseModel): None, description="field including thermal displacement matrices in cartesian coordinate system", ) - temperatures_thermal_displacements: List[int] = Field( None, description="temperatures at which the thermal displacement matrices" @@ -61,6 +70,10 @@ class ThermalDisplacementData(BaseModel): class PhononUUIDs(BaseModel): + """ + Collection to save all uuids connected to the phonon run + """ + optimization_run_uuid: str = Field(None, description="optimization run uuid") displacements_uuids: List[str] = Field( None, description="The uuids of the displacement jobs." @@ -70,6 +83,10 @@ class PhononUUIDs(BaseModel): class PhononJobDirs(BaseModel): + """ + Collection to save all job directories relevant for the phonon run + """ + displacements_job_dirs: List[str] = Field( None, description="The directories where the displacement jobs were run." ) @@ -86,7 +103,7 @@ class PhononJobDirs(BaseModel): class PhononBSDOSDoc(BaseModel): """ - Phonon band structures and density of states data. + Collection of all data produced by the phonon worklow """ structure: Structure = Field( @@ -122,7 +139,6 @@ class PhononBSDOSDoc(BaseModel): has_imaginary_modes: bool = Field( None, description="if true, structure has imaginary modes" ) - # copied from electron-phonon workflow # needed, e.g. to compute Grueneisen parameter etc force_constants: List[List[Matrix3D]] = Field( @@ -179,18 +195,51 @@ def from_forces_born( full_born: bool = True, **kwargs, ): - """This will initialize - the document starting from forces, and born information""" - # Could we do this in a better way? + """ + generates a collection of phonon data + + Parameters + ---------- + structure: Structure object + supercell_matrix: numpy array describing the supercell + displacement: float + size of displacement in angstrom + sym_reduce: bool + if True, phonopy will use symmetry + symprec: float + precision to determine kpaths, + primitive cells and symmetry in phonopy and pymatgen + use_standard_primitive: bool + has the standard primitivie cell been used + kpath_scheme: str + kpath scheme to generate phonon band structure + code: str + which code was used for computation + displacement_data: + output of the VASP displacement data + total_energy: float + total energy in eV for whole cell + epsilon_static: Matrix3D + The high-frequency dielectric constant + born: Matrix3D + born charges + full_born: bool + format of born charges. if True, born + charges for whole cell are expected (VASP format) + if false, reduced phonopy format is expected + **kwargs: + additional arguments + + + """ - # have to regenerate this object as I cannot make it a job output - # TODO: other way? if code == "vasp": factor = VaspToTHz - # TODO: add other codes? + # This opens the opportunity to add support for other codes + # that are supported by phonopy cell = get_phonopy_structure(structure) - # TODO: check why this does not work! + if use_standard_primitive and kpath_scheme != "seekpath": primitive_matrix: Union[List[List[float]], str] = [ [1.0, 0.0, 0.0], @@ -212,8 +261,6 @@ def from_forces_born( if born is not None and epsilon_static is not None: if full_born: - - # TODO: if this is a good way when user provide data borns, epsilon, atom_indices = elaborate_borns_and_epsilon( ucell=get_phonopy_structure(structure), borns=np.array(born), @@ -232,14 +279,17 @@ def from_forces_born( "dielectric": epsilon, "factor": 14.399652, } + # Other codes could be added here else: borns = None epsilon = None - # This the next part should be done as a part of the Scheme + # Produces all force constants phonon.produce_force_constants(forces=set_of_forces) + # with phonon.load("phonopy.yaml") the phonopy API can be used phonon.save("phonopy.yaml") + # get phonon band structure kpath_dict, kpath_concrete = cls.get_kpath( structure=get_pmg_structure(phonon.primitive), @@ -247,13 +297,11 @@ def from_forces_born( symprec=symprec, ) - # Okay or do I need to implement - # a fallback in case "npoints" band is not implemented? qpoints, connections = get_band_qpoints_and_path_connections( kpath_concrete, npoints=kwargs["npoints_band"] ) - # add option to disable phonon bandstructure computation? + # phonon band structures will always be cmouted filename_band_yaml = "phonon_band_structure.yaml" phonon.run_band_structure( qpoints, path_connections=connections, with_eigenvectors=True @@ -269,7 +317,8 @@ def from_forces_born( img_format=kwargs["img_format"], units=kwargs["units"], ) - # add a free energy document? + + # will determine if imaginary modes are present in the structure imaginary_modes = bs_symm_line.has_imaginary_freq( tol=kwargs["tol_imaginary_modes"] ) @@ -294,21 +343,23 @@ def from_forces_born( units=kwargs["units"], ) - # add tmin tmax tstep + # compute vibrational part of free energies per formula unit temperature_range = np.arange(kwargs["tmin"], kwargs["tmax"], kwargs["tstep"]) free_energy = [ dos.helmholtz_free_energy(structure=structure, t=temperature) for temperature in temperature_range ] - # transfer the force constants to compute Grüneisen parameters? + # compute formula units to divide total dft energy by formula unit formula_units = ( structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms ) + # will compute thermal displacement matrices + # for the primitive cell (phonon.primitive!) + # only this is available in phonopy if kwargs["create_thermal_displacements"]: - # will compute thermal displacement matrices - # for the primitive cell (phonon.primitive!) + phonon.run_mesh( kpoint.kpts[0], with_eigenvectors=True, is_mesh_symmetry=False ) @@ -391,20 +442,22 @@ def get_kpath( structure: Structure, kpath_scheme: str, symprec: float, **kpath_kwargs ): """ - get high-symmetry points in k-space - Args: + get high-symmetry points in k-space + Parameters + - --------- structure: Structure Object - Returns: + kpath_scheme: str + string describing kpath + symprec: float + precision for symmetry determination """ if kpath_scheme in [ "setyawan_curtarolo", "latimer_munro", - "all_pymatgen", + "all", "hinuma", ]: - if kpath_scheme == "all_pymatgen": - kpath_scheme = "all" highsymmkpath = HighSymmKpath( structure, path_type=kpath_scheme, symprec=symprec, **kpath_kwargs ) From 64952dfe78e1def49fbf8b9c1ad7bec9c9fe38a9 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sat, 27 Aug 2022 21:24:12 +0200 Subject: [PATCH 20/73] review comments --- src/atomate2/vasp/files.py | 2 +- src/atomate2/vasp/flows/phonons.py | 80 ++++++++++++---------------- src/atomate2/vasp/jobs/phonons.py | 4 -- src/atomate2/vasp/schemas/phonons.py | 21 +++----- 4 files changed, 44 insertions(+), 63 deletions(-) diff --git a/src/atomate2/vasp/files.py b/src/atomate2/vasp/files.py index 76c8a4262..1939c5c9d 100644 --- a/src/atomate2/vasp/files.py +++ b/src/atomate2/vasp/files.py @@ -177,7 +177,7 @@ def write_vasp_input_set( vis = input_set_generator.get_input_set( structure, prev_dir=prev_dir, potcar_spec=potcar_spec ) - print(vis) + if apply_incar_updates: vis.incar.update(SETTINGS.VASP_INCAR_UPDATES) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 104712d53..3f227a5a8 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -62,14 +62,16 @@ class PhononMaker(Maker): displacement: float displacement distance for phonons min_length: float - min length of the supercell that will be build + min length of the supercell that will be built prefer_90_degrees: bool if set to True, supercell algorithm will first try to find a supercell with 3 90 degree angles get_supercell_kwargs: additional arguments to determine supercell - use_primitive_standard_structure: bool - this will enforce to start the phonon computation + use_symmetrized_structure: str + allowed strings: "primitive", "conventional", None + + "primitive" will enforce to start the phonon computation from the primitive standard structure according to Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure calculations: @@ -77,8 +79,8 @@ class PhononMaker(Maker): 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010. This makes it possible to use certain k-path definitions with this workflow. Otherwise, we must rely on seekpath - use_conventional_standard_structure: bool - this will enforce to start the phonon computation + + "conventional" will enforce to start the phonon computation from the conventional standard structure according to Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure calculations: @@ -94,10 +96,6 @@ class PhononMaker(Maker): A maker to perform the computation of the DFT energy on the bulk. Set to ``None`` to skip the static energy computation - generate_phonon_diplsacements_kwargs: dict - keyword arguments paseed to :obj: generate_phonon_displacements - run_phonon_displacements_kwargs : dict - Keyword arguments passed to :obj:`run_phonon_displacements`. born_maker: .BaseVaspMaker or None Maker to compute the BORN charges. phonon_displacement_maker : .BaseVaspMaker or None @@ -129,14 +127,12 @@ class PhononMaker(Maker): min_length: float | None = 20.0 prefer_90_degrees: bool = True get_supercell_size_kwargs: dict = field(default_factory=dict) - use_primitive_standard_structure: bool = False + use_symmetrized_structure: str | None = None use_conventional_standard_structure: bool = False bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker(TightRelaxMaker()) ) static_energy_maker: BaseVaspMaker | None = field(default_factory=StaticMaker) - generate_phonon_displacements_kwargs: dict = field(default_factory=dict) - run_phonon_displacements_kwargs: dict = field(default_factory=dict) born_maker: BaseVaspMaker | None = field(default_factory=DielectricMaker) phonon_displacement_maker: BaseVaspMaker = field( default_factory=PhononDisplacementMaker @@ -150,9 +146,8 @@ def make( self, structure: Structure, prev_vasp_dir: str | Path | None = None, - born_manual: List[Matrix3D] | None = None, - full_born: bool = True, - epsilon_static_manual: Matrix3D | None = None, + born: List[Matrix3D] | None = None, + epsilon_static: Matrix3D | None = None, total_dft_energy: float | None = None, supercell_matrix: Matrix3D | None = None, ): @@ -165,19 +160,17 @@ def make( A pymatgen structure. prev_vasp_dir : str or Path or None A previous vasp calculation directory to use for copying outputs. - born_manual: Matrix3D + born: Matrix3D Instead of recomputing born charges and epsilon, these values can also be provided manually. born_maker has to be None - if full_born==False, it will expect Phonopy convention for symmetrically - inequivalent atoms - if fullborn==True, it will expect VASP convention with information for + this matrix can be provided in the phonopy convention + with born charges for symmetrically + inequivalent atoms only or + it can be provided in the VASP convention with information for every atom in unit cell. Please be careful when converting - structures within in this workflow - full_born: bool - reduced born file (only symmerically inequivalent atoms) - or full information on born - epsilon_static_manual: Matrix3D + structures within in this workflow as this could lead to errors + epsilon_static: Matrix3D The high-frequency dielectric constant Instead of recomputing born charges and epsilon, these values can also be provided manually. born_maker has to @@ -190,9 +183,13 @@ def make( instead of min_length, also a supercell_matrix can be given, e.g. [[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0] """ + if self.use_symmetrized_structure not in [None, "primitive", "conventional"]: + raise ValueError( + "use_symmetrized_structure can only be primitive, conventional," "None" + ) if ( - not self.use_primitive_standard_structure + not self.use_symmetrized_structure == "primitive" and self.kpath_scheme != "seekpath" ): raise ValueError( @@ -210,13 +207,13 @@ def make( jobs = [] - if self.use_primitive_standard_structure: + if self.use_symmetrized_structure == "primitive": # These structures are compatible with many # of the kpath algorithms that are used for Materials Project prim_job = structure_to_primitive(structure, self.symprec) jobs.append(prim_job) structure = prim_job.output - elif self.use_conventional_standard_structure: + elif self.use_symmetrized_structure == "conventional": # it could be beneficial to use conventional # standard structures to arrive faster at supercells with right # angels @@ -225,9 +222,7 @@ def make( structure = conv_job.output # if supercell_matrix is None, supercell size will be determined - if supercell_matrix is not None: - self.supercell_matrix = None - else: + if supercell_matrix is None: supercell_job = get_supercell_size( structure, self.min_length, @@ -235,7 +230,7 @@ def make( **self.get_supercell_size_kwargs, ) jobs.append(supercell_job) - self.supercell_matrix = supercell_job.output + supercell_matrix = supercell_job.output if self.bulk_relax_maker is not None: # optionally relax the structure @@ -246,7 +241,7 @@ def make( # get a phonon object from phonopy displacements = generate_phonon_displacements( structure=structure, - supercell_matrix=self.supercell_matrix, + supercell_matrix=supercell_matrix, displacement=self.displacement, sym_reduce=self.sym_reduce, symprec=self.symprec, @@ -260,18 +255,11 @@ def make( vasp_displacement_calcs = run_phonon_displacements( displacements=displacements.output, structure=structure, - supercell_matrix=self.supercell_matrix, + supercell_matrix=supercell_matrix, phonon_maker=self.phonon_displacement_maker, ) jobs.append(vasp_displacement_calcs) - # Computation of BORN charges - if self.born_maker is not None and ( - born_manual is None or epsilon_static_manual is None - ): - born_job = self.born_maker.make(structure) - jobs.append(born_job) - # Computation of static energy if self.static_energy_maker is not None: static_job = self.static_energy_maker.make(structure=structure) @@ -284,17 +272,20 @@ def make( static_run_job_dir = None static_run_uuid = None - if self.born_maker is not None: + # Computation of BORN charges + if self.born_maker is not None and (born is None or epsilon_static is None): + born_job = self.born_maker.make(structure) + jobs.append(born_job) + # I am not happy how we currently access "born" charges # This is very vasp specific code epsilon_static = born_job.output.calcs_reversed[0].output.epsilon_static born = born_job.output.calcs_reversed[0].output.outcar["born"] - full_born = True born_run_job_dir = born_job.output.dir_name born_run_uuid = born_job.output.uuid else: - epsilon_static = epsilon_static_manual - born = born_manual + epsilon_static = epsilon_static + born = born born_run_job_dir = None born_run_uuid = None @@ -310,7 +301,6 @@ def make( displacement_data=vasp_displacement_calcs.output, epsilon_static=epsilon_static, born=born, - full_born=full_born, total_energy=total_energy, static_run_job_dir=static_run_job_dir, static_run_uuid=static_run_uuid, diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index e905e15d5..e5656e36e 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -261,9 +261,6 @@ def generate_frequencies_eigenvectors( The high-frequency dielectric constant born: Matrix3D Born charges - full_born: bool - if true, vasp convention for born charges will be used, - otherwise reduced convention from phonopy born_run_job_dir: str, Path path to directory where born has been run born_run_uuid: @@ -320,7 +317,6 @@ def generate_frequencies_eigenvectors( total_energy=total_energy, epsilon_static=epsilon_static, born=born, - full_born=full_born, npoints_band=npoints_band, kpoint_density_dos=kpoint_density_dos, tol_imaginary_modes=tol_imaginary_modes, diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index abe61f87c..ea6413a86 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -111,17 +111,17 @@ class PhononBSDOSDoc(BaseModel): description="Structure of Materials Project.", ) - ph_bs: PhononBandStructureSymmLine = Field( + phonon_bandstructure: PhononBandStructureSymmLine = Field( None, description="Phonon band structure object.", ) - ph_dos: PhononDos = Field( + phonon_dos: PhononDos = Field( None, description="Phonon density of states object.", ) - free_energy_list: List[float] = Field( + free_energies: List[float] = Field( None, description="vibrational part of the free energies in kJ/mol per " "formula unit for temperatures in temperature_list", @@ -192,7 +192,6 @@ def from_forces_born( total_energy: float, epsilon_static: Matrix3D = None, born: Matrix3D = None, - full_born: bool = True, **kwargs, ): """ @@ -223,10 +222,6 @@ def from_forces_born( The high-frequency dielectric constant born: Matrix3D born charges - full_born: bool - format of born charges. if True, born - charges for whole cell are expected (VASP format) - if false, reduced phonopy format is expected **kwargs: additional arguments @@ -260,7 +255,7 @@ def from_forces_born( set_of_forces = [np.array(forces) for forces in displacement_data["forces"]] if born is not None and epsilon_static is not None: - if full_born: + if len(structure) == len(born): borns, epsilon, atom_indices = elaborate_borns_and_epsilon( ucell=get_phonopy_structure(structure), borns=np.array(born), @@ -345,7 +340,7 @@ def from_forces_born( # compute vibrational part of free energies per formula unit temperature_range = np.arange(kwargs["tmin"], kwargs["tmax"], kwargs["tstep"]) - free_energy = [ + free_energies = [ dos.helmholtz_free_energy(structure=structure, t=temperature) for temperature in temperature_range ] @@ -395,9 +390,9 @@ def from_forces_born( return cls( structure=structure, - ph_bs=bs_symm_line, - ph_dos=dos, - free_energy_list=free_energy, + phonon_bandstructure=bs_symm_line, + phonon_dos=dos, + free_energies=free_energies, temperatures=temperature_range.tolist(), total_energy=total_energy / formula_units, has_imaginary_modes=imaginary_modes, From e019110ee6eb928b9eee23dd339e50fd24d8d4f6 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 28 Aug 2022 22:21:45 +0200 Subject: [PATCH 21/73] Fix symmetrized structure --- pyproject.toml | 7 ++++--- src/atomate2/vasp/flows/phonons.py | 3 +-- src/atomate2/vasp/jobs/phonons.py | 8 ++++---- 3 files changed, 9 insertions(+), 9 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 2de8ebb58..95d707fb0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,8 +24,8 @@ classifiers = [ "Topic :: Scientific/Engineering", ] requires-python = '>="3.8"' -dependencies = [ - 'pymatgen>=2022.7.8', +dependencies =[ + "pymatgen>=2022.8.23", 'custodian>=2019.8.24', "pydantic", "monty", @@ -55,7 +55,8 @@ tests = [ ] strict = [ "pydantic==1.9.0", - "pymatgen==2022.7.8", + "pymatgen==2022.8.23", + "pymatgen-analysis-defects==2022.8.24", "custodian==2022.2.13", "monty==2022.4.26", "jobflow==0.1.8", diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 3f227a5a8..117356d1c 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -128,7 +128,6 @@ class PhononMaker(Maker): prefer_90_degrees: bool = True get_supercell_size_kwargs: dict = field(default_factory=dict) use_symmetrized_structure: str | None = None - use_conventional_standard_structure: bool = False bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker(TightRelaxMaker()) ) @@ -245,7 +244,7 @@ def make( displacement=self.displacement, sym_reduce=self.sym_reduce, symprec=self.symprec, - use_standard_primitive=self.use_primitive_standard_structure, + use_symmetrized_structure=self.use_symmetrized_structure, kpath_scheme=self.kpath_scheme, code=self.code, ) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index e5656e36e..cc652d88b 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -142,7 +142,7 @@ def generate_phonon_displacements( displacement: float, sym_reduce: bool, symprec: float, - use_standard_primitive: bool, + use_symmetrized_structure: Union[str, None], kpath_scheme: str, code: str, ): @@ -159,8 +159,8 @@ def generate_phonon_displacements( if True, symmetry will be used to generate displacements symprec: float precision to determine symmetry - use_standard_primitive: bool - will the standard primitive be used for the computation + use_symmetrized_structure: str»|None + primitive, conventional or None kpath_scheme: str scheme to generate kpath code: @@ -171,7 +171,7 @@ def generate_phonon_displacements( factor = VaspToTHz # a bit of code repetition here as I currently # do not see how to pass the phonopy object? - if use_standard_primitive and kpath_scheme != "seekpath": + if use_symmetrized_structure == "primitive" and kpath_scheme != "seekpath": primitive_matrix: Union[List[List[float]], str] = [ [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], From 3eca76a32e4cc15c7e3f9be3b38c8420d8ad1e0a Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 29 Aug 2022 08:42:47 +0200 Subject: [PATCH 22/73] Fix further side effects --- src/atomate2/vasp/flows/phonons.py | 4 ++-- src/atomate2/vasp/jobs/phonons.py | 9 ++++----- src/atomate2/vasp/schemas/phonons.py | 8 ++++---- 3 files changed, 10 insertions(+), 11 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 117356d1c..75f2d73ef 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -289,11 +289,11 @@ def make( born_run_uuid = None phonon_collect = generate_frequencies_eigenvectors( - supercell_matrix=self.supercell_matrix, + supercell_matrix=supercell_matrix, displacement=self.displacement, sym_reduce=self.sym_reduce, symprec=self.symprec, - use_standard_primitive=self.use_primitive_standard_structure, + use_symmetrized_structure=self.use_symmetrized_structure, kpath_scheme=self.kpath_scheme, code=self.code, structure=structure, diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index cc652d88b..2e78c9738 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -204,14 +204,13 @@ def generate_frequencies_eigenvectors( displacement: float, sym_reduce: bool, symprec: float, - use_standard_primitive: bool, + use_symmetrized_structure: Union[str, None], kpath_scheme: str, code: str, displacement_data: dict[str, list], total_energy: float, epsilon_static: Matrix3D = None, born: Matrix3D = None, - full_born: bool = True, born_run_job_dir: str | Path | None = None, born_run_uuid=None, static_run_job_dir: str | Path | None = None, @@ -247,8 +246,8 @@ def generate_frequencies_eigenvectors( if True, symmetry will be used in phonopy symprec: float precision to determine symmetry - use_standard_primitive: bool - if true, standard primitive cell will be used + use_symmetrized_structure: str + primitive, conventional, None are allowed kpath_scheme: str kpath scheme for phonon band structure computation code: str @@ -310,7 +309,7 @@ def generate_frequencies_eigenvectors( displacement=displacement, sym_reduce=sym_reduce, symprec=symprec, - use_standard_primitive=use_standard_primitive, + use_symmetrized_structure=use_symmetrized_structure, kpath_scheme=kpath_scheme, code=code, displacement_data=displacement_data, diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index ea6413a86..44ea406e8 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -185,7 +185,7 @@ def from_forces_born( displacement: float, sym_reduce: bool, symprec: float, - use_standard_primitive: bool, + use_symmetrized_structure: Union[str, None], kpath_scheme: str, code: str, displacement_data: dict[str, list], @@ -208,8 +208,8 @@ def from_forces_born( symprec: float precision to determine kpaths, primitive cells and symmetry in phonopy and pymatgen - use_standard_primitive: bool - has the standard primitivie cell been used + use_symmetrized_structure: str + primitive, conentional or None kpath_scheme: str kpath scheme to generate phonon band structure code: str @@ -235,7 +235,7 @@ def from_forces_born( cell = get_phonopy_structure(structure) - if use_standard_primitive and kpath_scheme != "seekpath": + if use_symmetrized_structure == "primitive" and kpath_scheme != "seekpath": primitive_matrix: Union[List[List[float]], str] = [ [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], From 5bc1eced091d903a32d3ef3e6f9d4a623d06f605 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 29 Aug 2022 11:57:14 +0200 Subject: [PATCH 23/73] Fixing some logic --- src/atomate2/vasp/flows/phonons.py | 15 +++++++++------ tests/vasp/flows/test_phonon.py | 30 ++++++++++++++++++++++++++++++ 2 files changed, 39 insertions(+), 6 deletions(-) create mode 100644 tests/vasp/flows/test_phonon.py diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 75f2d73ef..6799937bb 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -161,8 +161,9 @@ def make( A previous vasp calculation directory to use for copying outputs. born: Matrix3D Instead of recomputing born charges and epsilon, - these values can also be provided manually. born_maker has to - be None + these values can also be provided manually. + if born, epsilon_static are provided, the born + run will be skipped this matrix can be provided in the phonopy convention with born charges for symmetrically inequivalent atoms only or @@ -172,11 +173,13 @@ def make( epsilon_static: Matrix3D The high-frequency dielectric constant Instead of recomputing born charges and epsilon, - these values can also be provided manually. born_maker has to - be None + these values can also be provided. + if born, epsilon_static are provided, the born + run will be skipped total_dft_energy: float Instead of recomputing the energy of the bulk structure every time, - this value can also be provided in eV. Please make sure that + this value can also be provided in eV. If it is provided, + the static run will be skipped. Please make sure that it fits to the cell you are generating within this workflow supercell_matrix: list instead of min_length, also a supercell_matrix can @@ -260,7 +263,7 @@ def make( jobs.append(vasp_displacement_calcs) # Computation of static energy - if self.static_energy_maker is not None: + if self.static_energy_maker is not None and total_dft_energy is None: static_job = self.static_energy_maker.make(structure=structure) jobs.append(static_job) total_energy = static_job.output.output.energy diff --git a/tests/vasp/flows/test_phonon.py b/tests/vasp/flows/test_phonon.py new file mode 100644 index 000000000..7354cacd9 --- /dev/null +++ b/tests/vasp/flows/test_phonon.py @@ -0,0 +1,30 @@ +def test_primitive_different_kpath(mock_vasp, clean_dir, test_dir): + # TODO: adapt + ref_paths = { + "non-scf uniform T=0.0": "Si_elph_renorm/non-scf_uniform_T=0.0", + "non-scf uniform T=100.0": "Si_elph_renorm/non-scf_uniform_T=100.0", + "non-scf uniform bulk supercell": "Si_elph_renorm/non-scf_uniform_bulk_supercell", + "static": "Si_elph_renorm/static", + "static T=0.0": "Si_elph_renorm/static_T=0.0", + "static T=100.0": "Si_elph_renorm/static_T=100.0", + "static bulk supercell": "Si_elph_renorm/static_bulk_supercell", + "supercell electron phonon displacements": "Si_elph_renorm/supercell_electron_phonon_displacements", + } + + # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings + fake_run_vasp_kwargs = { + "non-scf uniform T=0.0": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, + "non-scf uniform T=100.0": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, + "non-scf uniform bulk supercell": { + "incar_settings": ["NSW", "ISMEAR", "IBRION"] + }, + "static": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, + "static T=0.0": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, + "static T=100.0": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, + "static bulk supercell": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, + "supercell electron phonon displacements": { + "incar_settings": ["NSW", "ISMEAR", "IBRION"] + }, + } + # automatically use fake VASP and write POTCAR.spec during the test + mock_vasp(ref_paths, fake_run_vasp_kwargs) From 33a01e5cfc8ac871a5c707af7f2435a4b9c4fb3d Mon Sep 17 00:00:00 2001 From: "J. George" Date: Tue, 30 Aug 2022 10:08:09 +0200 Subject: [PATCH 24/73] Update documentation according to review suggestions Co-authored-by: Alex Ganose --- src/atomate2/vasp/flows/phonons.py | 35 +++++++++++++++--------------- 1 file changed, 17 insertions(+), 18 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 6799937bb..e89202176 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -70,24 +70,23 @@ class PhononMaker(Maker): to determine supercell use_symmetrized_structure: str allowed strings: "primitive", "conventional", None - - "primitive" will enforce to start the phonon computation - from the primitive standard structure - according to Setyawan, W., & Curtarolo, S. (2010). - High-throughput electronic band structure calculations: - Challenges and tools. Computational Materials Science, - 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010. - This makes it possible to use certain k-path definitions - with this workflow. Otherwise, we must rely on seekpath - - "conventional" will enforce to start the phonon computation - from the conventional standard structure - according to Setyawan, W., & Curtarolo, S. (2010). - High-throughput electronic band structure calculations: - Challenges and tools. Computational Materials Science, - 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010. - We will however use seekpath and primitive structures - as determined by from phonopy to compute the phonon band structure + + - "primitive" will enforce to start the phonon computation + from the primitive standard structure + according to Setyawan, W., & Curtarolo, S. (2010). + High-throughput electronic band structure calculations: + Challenges and tools. Computational Materials Science, + 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010. + This makes it possible to use certain k-path definitions + with this workflow. Otherwise, we must rely on seekpath + - "conventional" will enforce to start the phonon computation + from the conventional standard structure + according to Setyawan, W., & Curtarolo, S. (2010). + High-throughput electronic band structure calculations: + Challenges and tools. Computational Materials Science, + 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010. + We will however use seekpath and primitive structures + as determined by from phonopy to compute the phonon band structure bulk_relax_maker : .BaseVaspMaker or None A maker to perform a tight relaxation on the bulk. Set to ``None`` to skip the From bc42d03a666502c262e152d5c302e77ca96194a2 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Tue, 30 Aug 2022 10:09:25 +0200 Subject: [PATCH 25/73] commit renaming as suggestion by review Co-authored-by: Alex Ganose --- src/atomate2/vasp/flows/phonons.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index e89202176..569c1863b 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -265,7 +265,7 @@ def make( if self.static_energy_maker is not None and total_dft_energy is None: static_job = self.static_energy_maker.make(structure=structure) jobs.append(static_job) - total_energy = static_job.output.output.energy + total_dft_energy = static_job.output.output.energy static_run_job_dir = static_job.output.dir_name static_run_uuid = static_job.output.uuid else: From b8ff4db91832e1a3b3b7dd611463e5878b1cdc01 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 10:46:47 +0200 Subject: [PATCH 26/73] move to kwargs --- src/atomate2/vasp/flows/phonons.py | 7 +-- src/atomate2/vasp/jobs/base.py | 1 + src/atomate2/vasp/jobs/phonons.py | 69 +++++++++++++++------------- src/atomate2/vasp/schemas/phonons.py | 6 +-- 4 files changed, 42 insertions(+), 41 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 569c1863b..d9889f20e 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -70,7 +70,7 @@ class PhononMaker(Maker): to determine supercell use_symmetrized_structure: str allowed strings: "primitive", "conventional", None - + - "primitive" will enforce to start the phonon computation from the primitive standard structure according to Setyawan, W., & Curtarolo, S. (2010). @@ -269,7 +269,6 @@ def make( static_run_job_dir = static_job.output.dir_name static_run_uuid = static_job.output.uuid else: - total_energy = total_dft_energy static_run_job_dir = None static_run_uuid = None @@ -285,8 +284,6 @@ def make( born_run_job_dir = born_job.output.dir_name born_run_uuid = born_job.output.uuid else: - epsilon_static = epsilon_static - born = born born_run_job_dir = None born_run_uuid = None @@ -302,7 +299,7 @@ def make( displacement_data=vasp_displacement_calcs.output, epsilon_static=epsilon_static, born=born, - total_energy=total_energy, + total_dft_energy=total_dft_energy, static_run_job_dir=static_run_job_dir, static_run_uuid=static_run_uuid, born_run_job_dir=born_run_job_dir, diff --git a/src/atomate2/vasp/jobs/base.py b/src/atomate2/vasp/jobs/base.py index 56e081b6f..f2f3ae80c 100644 --- a/src/atomate2/vasp/jobs/base.py +++ b/src/atomate2/vasp/jobs/base.py @@ -133,6 +133,7 @@ def make(self, structure: Structure, prev_vasp_dir: str | Path | None = None): if "from_prev" not in self.write_input_set_kwargs: self.write_input_set_kwargs["from_prev"] = from_prev + # write vasp input files write_vasp_input_set( structure, self.input_set_generator, **self.write_input_set_kwargs diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 2e78c9738..16c274644 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -208,7 +208,7 @@ def generate_frequencies_eigenvectors( kpath_scheme: str, code: str, displacement_data: dict[str, list], - total_energy: float, + total_dft_energy: float, epsilon_static: Matrix3D = None, born: Matrix3D = None, born_run_job_dir: str | Path | None = None, @@ -217,21 +217,22 @@ def generate_frequencies_eigenvectors( static_run_uuid=None, optimization_run_job_dir: str | Path | None = None, optimization_run_uuid=None, - # combine serval of these options - npoints_band: int = 100, - kpoint_density_dos: int = 7000, - tol_imaginary_modes: float = 1e-5, - tmin=0, - tmax=500, - tstep=10, - units="THz", - img_format="eps", - create_thermal_displacements=True, - freq_min_thermal_displacements=0.0, - tmin_thermal_displacements=0, - tmax_thermal_displacements=500, - tstep_thermal_displacements=100, store_force_constants=True, + **kwargs, + # combine serval of these options + # npoints_band: int = 100, + # kpoint_density_dos: int = 7000, + # tol_imaginary_modes: float = 1e-5, + # tmin=0, + # tmax=500, + # tstep=10, + # units="THz", + # img_format="eps", + # create_thermal_displacements=True, + # freq_min_thermal_displacements=0.0, + # tmin_thermal_displacements=0, + # tmax_thermal_displacements=500, + # tstep_thermal_displacements=100, ): """ @@ -254,8 +255,8 @@ def generate_frequencies_eigenvectors( code to run computations displacement_data: dict outputs from displacements - total_energy: float - total energy of cell in eV + total_dft_energy: float + total dft energy of cell in eV epsilon_static: Matrix3D The high-frequency dielectric constant born: Matrix3D @@ -272,6 +273,10 @@ def generate_frequencies_eigenvectors( path to directory where optimization has been run optimization_run_uuid: uuid for optimization + store_force_constants: bool + if true, force constants will be stored later on + + #moved into kwargs npoints_band: int number of points for band structure computations kpoint_density_dos: int @@ -299,8 +304,6 @@ def generate_frequencies_eigenvectors( maximum temperature to compute thermal displacement matrices tstep_thermal_displacements: temperature step to compute thermal displacement matrices - store_force_constants: bool - if true, force constants will be stored later on """ phonon_doc = PhononBSDOSDoc.from_forces_born( @@ -313,22 +316,9 @@ def generate_frequencies_eigenvectors( kpath_scheme=kpath_scheme, code=code, displacement_data=displacement_data, - total_energy=total_energy, + total_dft_energy=total_dft_energy, epsilon_static=epsilon_static, born=born, - npoints_band=npoints_band, - kpoint_density_dos=kpoint_density_dos, - tol_imaginary_modes=tol_imaginary_modes, - tmin=tmin, - tmax=tmax, - tstep=tstep, - units=units, - img_format=img_format, - freq_min_thermal_displacements=freq_min_thermal_displacements, - create_thermal_displacements=create_thermal_displacements, - tmin_thermal_displacements=tmin_thermal_displacements, - tmax_thermal_displacements=tmax_thermal_displacements, - tstep_thermal_displacements=tstep_thermal_displacements, store_force_constants=store_force_constants, born_run_job_dir=born_run_job_dir, static_run_job_dir=static_run_job_dir, @@ -336,6 +326,19 @@ def generate_frequencies_eigenvectors( born_run_uuid=born_run_uuid, static_run_uuid=static_run_uuid, optimization_run_uuid=optimization_run_uuid, + npoints_band=kwargs["npoints_band"], + kpoint_density_dos=kwargs["kpoint_density_dos"], + tol_imaginary_modes=kwargs["tol_imaginary_modes"], + tmin=kwargs["tmin"], + tmax=kwargs["tmax"], + tstep=kwargs["tstep"], + units=kwargs["units"], + img_format=kwargs["img_format"], + freq_min_thermal_displacements=kwargs["freq_min_thermal_displacements"], + create_thermal_displacements=kwargs["create_thermal_displacements"], + tmin_thermal_displacements=kwargs["tmin_thermal_displacements"], + tmax_thermal_displacements=kwargs["tmax_thermal_displacements"], + tstep_thermal_displacements=kwargs["tstep_thermal_displacements"], ) return phonon_doc diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 44ea406e8..37afd1069 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -189,7 +189,7 @@ def from_forces_born( kpath_scheme: str, code: str, displacement_data: dict[str, list], - total_energy: float, + total_dft_energy: float, epsilon_static: Matrix3D = None, born: Matrix3D = None, **kwargs, @@ -216,7 +216,7 @@ def from_forces_born( which code was used for computation displacement_data: output of the VASP displacement data - total_energy: float + total_dft_energy: float total energy in eV for whole cell epsilon_static: Matrix3D The high-frequency dielectric constant @@ -394,7 +394,7 @@ def from_forces_born( phonon_dos=dos, free_energies=free_energies, temperatures=temperature_range.tolist(), - total_energy=total_energy / formula_units, + total_energy=total_dft_energy / formula_units, has_imaginary_modes=imaginary_modes, force_constants=phonon.force_constants.tolist() if kwargs["store_force_constants"] From faf4b4cb67a1e1e5eba92bdd2bbbc98332d6a2cb Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 10:55:05 +0200 Subject: [PATCH 27/73] move more to kwargs --- src/atomate2/vasp/jobs/phonons.py | 79 +++---------------------------- 1 file changed, 7 insertions(+), 72 deletions(-) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 16c274644..510e19b1a 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -2,7 +2,6 @@ import logging from dataclasses import dataclass, field -from pathlib import Path from typing import List, Union import numpy as np @@ -211,28 +210,7 @@ def generate_frequencies_eigenvectors( total_dft_energy: float, epsilon_static: Matrix3D = None, born: Matrix3D = None, - born_run_job_dir: str | Path | None = None, - born_run_uuid=None, - static_run_job_dir: str | Path | None = None, - static_run_uuid=None, - optimization_run_job_dir: str | Path | None = None, - optimization_run_uuid=None, - store_force_constants=True, **kwargs, - # combine serval of these options - # npoints_band: int = 100, - # kpoint_density_dos: int = 7000, - # tol_imaginary_modes: float = 1e-5, - # tmin=0, - # tmax=500, - # tstep=10, - # units="THz", - # img_format="eps", - # create_thermal_displacements=True, - # freq_min_thermal_displacements=0.0, - # tmin_thermal_displacements=0, - # tmax_thermal_displacements=500, - # tstep_thermal_displacements=100, ): """ @@ -261,49 +239,6 @@ def generate_frequencies_eigenvectors( The high-frequency dielectric constant born: Matrix3D Born charges - born_run_job_dir: str, Path - path to directory where born has been run - born_run_uuid: - uuid for born computation - static_run_job_dir:str, Path - path to directory where static run has been performed - static_run_uuid: - uuid for static computation - optimization_run_job_dir: str, Path - path to directory where optimization has been run - optimization_run_uuid: - uuid for optimization - store_force_constants: bool - if true, force constants will be stored later on - - #moved into kwargs - npoints_band: int - number of points for band structure computations - kpoint_density_dos: int - density of the density of states computation - tol_imaginary_modes: float - tolerance to detect imaginary modes - tmin: float - minimum temperature to compute free energy - tmax: float - maximum temperature to compute free energy - tstep: float - temperature step to compute free energy - units: str - unit for phonon band structure and phonon density of states - img_format: str - in which format will the phonon band structure and density of states be produced - create_thermal_displacements: bool - if True, thermal_displacement_matrices will be computed - freq_min_thermal_displacements: float - will set the frequencies to cutoff for - the computation of the thermal_displacement_matrices - tmin_thermal_displacements: - minimum temperature to compute thermal displacement matrices - tmax_thermal_displacements: - maximum temperature to compute thermal displacement matrices - tstep_thermal_displacements: - temperature step to compute thermal displacement matrices """ phonon_doc = PhononBSDOSDoc.from_forces_born( @@ -319,13 +254,13 @@ def generate_frequencies_eigenvectors( total_dft_energy=total_dft_energy, epsilon_static=epsilon_static, born=born, - store_force_constants=store_force_constants, - born_run_job_dir=born_run_job_dir, - static_run_job_dir=static_run_job_dir, - optimization_run_job_dir=optimization_run_job_dir, - born_run_uuid=born_run_uuid, - static_run_uuid=static_run_uuid, - optimization_run_uuid=optimization_run_uuid, + store_force_constants=kwargs["store_force_constants"], + born_run_job_dir=kwargs["born_run_job_dir"], + static_run_job_dir=kwargs["static_run_job_dir"], + optimization_run_job_dir=kwargs["optimization_run_job_dir"], + born_run_uuid=kwargs["born_run_uuid"], + static_run_uuid=kwargs["static_run_uuid"], + optimization_run_uuid=kwargs["optimization_run_uuid"], npoints_band=kwargs["npoints_band"], kpoint_density_dos=kwargs["kpoint_density_dos"], tol_imaginary_modes=kwargs["tol_imaginary_modes"], From 7cd525fc974793460a85865db13d52fd57117c50 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 11:01:59 +0200 Subject: [PATCH 28/73] Fix formatting of comment --- src/atomate2/vasp/schemas/phonons.py | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 37afd1069..6bd55f3d9 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -437,14 +437,15 @@ def get_kpath( structure: Structure, kpath_scheme: str, symprec: float, **kpath_kwargs ): """ - get high-symmetry points in k-space - Parameters - - --------- - structure: Structure Object - kpath_scheme: str - string describing kpath - symprec: float - precision for symmetry determination + get high-symmetry points in k-space + + Parameters + ---------- + structure: Structure Object + kpath_scheme: str + string describing kpath + symprec: float + precision for symmetry determination """ if kpath_scheme in [ From 55a4ec7e1f0b31fe19156af7b27a9b3928ba4151 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 11:28:14 +0200 Subject: [PATCH 29/73] Update documentation --- src/atomate2/vasp/schemas/phonons.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 6bd55f3d9..8eca8988f 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -437,7 +437,7 @@ def get_kpath( structure: Structure, kpath_scheme: str, symprec: float, **kpath_kwargs ): """ - get high-symmetry points in k-space + get high-symmetry points in k-space in phonopy format Parameters ---------- @@ -446,6 +446,8 @@ def get_kpath( string describing kpath symprec: float precision for symmetry determination + **kpath_kwargs: + additional parameters that can be passed to this method as a dict """ if kpath_scheme in [ From 2833cafa58c4b170aa16458fad8c8b57b7089451 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 15:30:40 +0200 Subject: [PATCH 30/73] fix parameter --- src/atomate2/vasp/flows/phonons.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index d9889f20e..ff807cad3 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -117,6 +117,8 @@ class PhononMaker(Maker): determines the dft code. currently only vasp is implemented. This keyword might enable the implementation of other codes in the future + store_force_constants: bool + if True, force constants will be stored """ name: str = "phonon" @@ -139,6 +141,7 @@ class PhononMaker(Maker): generate_frequencies_eigenvectors_kwargs: dict = field(default_factory=dict) kpath_scheme: str = "seekpath" code: str = "vasp" + store_force_constants: bool = True def make( self, @@ -305,6 +308,7 @@ def make( born_run_job_dir=born_run_job_dir, born_run_uuid=born_run_uuid, create_thermal_displacements=self.create_thermal_displacements, + store_force_constants=self.store_force_constants, **self.generate_frequencies_eigenvectors_kwargs, ) From ee40f857d27c68501f3a87634b6d3e9d4f73dc50 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 16:27:01 +0200 Subject: [PATCH 31/73] Fix missing parameter --- src/atomate2/vasp/flows/phonons.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index ff807cad3..11da5f674 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -241,6 +241,11 @@ def make( bulk = self.bulk_relax_maker.make(structure, prev_vasp_dir=prev_vasp_dir) jobs.append(bulk) structure = bulk.output.structure + optimization_run_job_dir = bulk.output.dir_name + optimization_run_uuid = bulk.output.uuid + else: + optimization_run_job_dir = None + optimization_run_uuid = None # get a phonon object from phonopy displacements = generate_phonon_displacements( @@ -307,6 +312,8 @@ def make( static_run_uuid=static_run_uuid, born_run_job_dir=born_run_job_dir, born_run_uuid=born_run_uuid, + optimization_run_job_dir=optimization_run_job_dir, + optimization_run_uuid=optimization_run_uuid, create_thermal_displacements=self.create_thermal_displacements, store_force_constants=self.store_force_constants, **self.generate_frequencies_eigenvectors_kwargs, From abbcca4059e9ef9237510d2838f95f093f200ed5 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 17:37:53 +0200 Subject: [PATCH 32/73] Fix kwarg implementation --- src/atomate2/vasp/jobs/phonons.py | 21 +---------------- src/atomate2/vasp/schemas/phonons.py | 34 ++++++++++++++++------------ 2 files changed, 20 insertions(+), 35 deletions(-) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 510e19b1a..ce3d84fe5 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -254,26 +254,7 @@ def generate_frequencies_eigenvectors( total_dft_energy=total_dft_energy, epsilon_static=epsilon_static, born=born, - store_force_constants=kwargs["store_force_constants"], - born_run_job_dir=kwargs["born_run_job_dir"], - static_run_job_dir=kwargs["static_run_job_dir"], - optimization_run_job_dir=kwargs["optimization_run_job_dir"], - born_run_uuid=kwargs["born_run_uuid"], - static_run_uuid=kwargs["static_run_uuid"], - optimization_run_uuid=kwargs["optimization_run_uuid"], - npoints_band=kwargs["npoints_band"], - kpoint_density_dos=kwargs["kpoint_density_dos"], - tol_imaginary_modes=kwargs["tol_imaginary_modes"], - tmin=kwargs["tmin"], - tmax=kwargs["tmax"], - tstep=kwargs["tstep"], - units=kwargs["units"], - img_format=kwargs["img_format"], - freq_min_thermal_displacements=kwargs["freq_min_thermal_displacements"], - create_thermal_displacements=kwargs["create_thermal_displacements"], - tmin_thermal_displacements=kwargs["tmin_thermal_displacements"], - tmax_thermal_displacements=kwargs["tmax_thermal_displacements"], - tstep_thermal_displacements=kwargs["tstep_thermal_displacements"], + kwargs=kwargs, ) return phonon_doc diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 8eca8988f..876a6d4ae 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -293,7 +293,7 @@ def from_forces_born( ) qpoints, connections = get_band_qpoints_and_path_connections( - kpath_concrete, npoints=kwargs["npoints_band"] + kpath_concrete, npoints=kwargs.get("npoints_band", 101) ) # phonon band structures will always be cmouted @@ -309,13 +309,13 @@ def from_forces_born( new_plotter.save_plot( "phonon_band_structure.eps", - img_format=kwargs["img_format"], - units=kwargs["units"], + img_format=kwargs.get("img_format", "eps"), + units=kwargs.get("units", "THz"), ) # will determine if imaginary modes are present in the structure imaginary_modes = bs_symm_line.has_imaginary_freq( - tol=kwargs["tol_imaginary_modes"] + tol=kwargs.get("tol_imaginary_modes", 1e-5) ) # gets data for visualization on website - yaml is also enough @@ -324,7 +324,9 @@ def from_forces_born( # get phonon density of states filename_dos_yaml = "phonon_dos.yaml" kpoint = Kpoints.automatic_density( - structure=structure, kppa=kwargs["kpoint_density_dos"], force_gamma=True + structure=structure, + kppa=kwargs.get("kpoint_density_dos", 7000), + force_gamma=True, ) phonon.run_mesh(kpoint.kpts[0]) phonon.run_total_dos() @@ -334,12 +336,14 @@ def from_forces_born( new_plotter_dos.add_dos(label="total", dos=dos) new_plotter_dos.save_plot( filename="phonon_dos.eps", - img_format=kwargs["img_format"], - units=kwargs["units"], + img_format=kwargs.get("img_format", "eps"), + units=kwargs.get("units", "THz"), ) # compute vibrational part of free energies per formula unit - temperature_range = np.arange(kwargs["tmin"], kwargs["tmax"], kwargs["tstep"]) + temperature_range = np.arange( + kwargs.get("tmin", 0), kwargs.get("tmax", 100), kwargs.get("tstep", 100) + ) free_energies = [ dos.helmholtz_free_energy(structure=structure, t=temperature) for temperature in temperature_range @@ -359,16 +363,16 @@ def from_forces_born( kpoint.kpts[0], with_eigenvectors=True, is_mesh_symmetry=False ) phonon.run_thermal_displacement_matrices( - t_min=kwargs["tmin_thermal_displacements"], - t_max=kwargs["tmax_thermal_displacements"], - t_step=kwargs["tstep_thermal_displacements"], - freq_min=kwargs["freq_min_thermal_displacements"], + t_min=kwargs.get("tmin_thermal_displacements", 0), + t_max=kwargs.get("tmax_thermal_displacements", 500), + t_step=kwargs.get("tstep_thermal_displacements", 100), + freq_min=kwargs.get("freq_min_thermal_displacements", 0.0), ) temperature_range_thermal_displacements = np.arange( - kwargs["tmin_thermal_displacements"], - kwargs["tmax_thermal_displacements"], - kwargs["tstep_thermal_displacements"], + kwargs.get("tmin_thermal_displacements", 0), + kwargs.get("tmax_thermal_displacements", 500), + kwargs.get("tstep_thermal_displacements", 100), ) for i, temp in enumerate(temperature_range_thermal_displacements): phonon.thermal_displacement_matrices.write_cif( From aef6006a124450737d7cff7d236f5735834e143d Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 17:59:24 +0200 Subject: [PATCH 33/73] correct kwargs passing again --- src/atomate2/vasp/jobs/phonons.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index ce3d84fe5..1a97fe469 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -239,6 +239,8 @@ def generate_frequencies_eigenvectors( The high-frequency dielectric constant born: Matrix3D Born charges + kwargs: + additional arguments that are passed """ phonon_doc = PhononBSDOSDoc.from_forces_born( @@ -254,7 +256,7 @@ def generate_frequencies_eigenvectors( total_dft_energy=total_dft_energy, epsilon_static=epsilon_static, born=born, - kwargs=kwargs, + **kwargs, ) return phonon_doc From 091e366c5fd2a4962615d8ce2b0869290ddd3818 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 18:00:39 +0200 Subject: [PATCH 34/73] Fix total_dft_energy --- src/atomate2/vasp/schemas/phonons.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 876a6d4ae..b23ffa69c 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -398,7 +398,7 @@ def from_forces_born( phonon_dos=dos, free_energies=free_energies, temperatures=temperature_range.tolist(), - total_energy=total_dft_energy / formula_units, + total_energy=total_dft_energy / formula_units if total_dft_energy else None, has_imaginary_modes=imaginary_modes, force_constants=phonon.force_constants.tolist() if kwargs["store_force_constants"] From 7f38751a8d908d5e0b893798022078428bcefb29 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 18:01:16 +0200 Subject: [PATCH 35/73] Fix total_dft_energy --- src/atomate2/vasp/schemas/phonons.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index b23ffa69c..886960182 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -134,7 +134,7 @@ class PhononBSDOSDoc(BaseModel): " and other properties have been computed", ) - total_energy: float = Field("total DFT energy per formula unit in eV") + total_dft_energy: float = Field("total DFT energy per formula unit in eV") has_imaginary_modes: bool = Field( None, description="if true, structure has imaginary modes" @@ -398,7 +398,9 @@ def from_forces_born( phonon_dos=dos, free_energies=free_energies, temperatures=temperature_range.tolist(), - total_energy=total_dft_energy / formula_units if total_dft_energy else None, + total_dft_energy=total_dft_energy / formula_units + if total_dft_energy + else None, has_imaginary_modes=imaginary_modes, force_constants=phonon.force_constants.tolist() if kwargs["store_force_constants"] From 30869823d5e1447d24cc811bd11210398955813e Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 18:11:09 +0200 Subject: [PATCH 36/73] Fix further side effect kwargs --- src/atomate2/vasp/schemas/phonons.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 886960182..0fa169322 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -362,11 +362,14 @@ def from_forces_born( phonon.run_mesh( kpoint.kpts[0], with_eigenvectors=True, is_mesh_symmetry=False ) + freq_min_thermal_displacements = kwargs.get( + "freq_min_thermal_displacements", 0.0 + ) phonon.run_thermal_displacement_matrices( t_min=kwargs.get("tmin_thermal_displacements", 0), t_max=kwargs.get("tmax_thermal_displacements", 500), t_step=kwargs.get("tstep_thermal_displacements", 100), - freq_min=kwargs.get("freq_min_thermal_displacements", 0.0), + freq_min=freq_min_thermal_displacements, ) temperature_range_thermal_displacements = np.arange( @@ -415,9 +418,7 @@ def from_forces_born( "temperatures_thermal_displacements": temperature_range_thermal_displacements.tolist(), "thermal_displacement_matrix_cif": tdisp_mat_cif, "thermal_displacement_matrix": tdisp_mat, - "freq_min_thermal_displacements": kwargs[ - "freq_min_thermal_displacements" - ], + "freq_min_thermal_displacements": freq_min_thermal_displacements, }, jobdirs={ "displacements_job_dirs": displacement_data["dirs"], From c506b0357d87b309718150b5c0f514ca8eafda48 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 18:17:52 +0200 Subject: [PATCH 37/73] hopefully last side effects kwargs --- src/atomate2/vasp/schemas/phonons.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 0fa169322..1be3f8c96 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -292,6 +292,7 @@ def from_forces_born( symprec=symprec, ) + npoints_band = kwargs.get("npoints_band", 101) qpoints, connections = get_band_qpoints_and_path_connections( kpath_concrete, npoints=kwargs.get("npoints_band", 101) ) @@ -323,9 +324,11 @@ def from_forces_born( # get phonon density of states filename_dos_yaml = "phonon_dos.yaml" + + kpoint_density_dos = kwargs.get("kpoint_density_dos", 7000) kpoint = Kpoints.automatic_density( structure=structure, - kppa=kwargs.get("kpoint_density_dos", 7000), + kppa=kpoint_density_dos, force_gamma=True, ) phonon.run_mesh(kpoint.kpts[0]) @@ -433,9 +436,9 @@ def from_forces_born( "static_run_uuid": kwargs["static_run_uuid"], }, phonopy_settings={ - "npoints_band": kwargs["npoints_band"], + "npoints_band": npoints_band, "kpath_scheme": kpath_scheme, - "kpoint_density_dos": kwargs["kpoint_density_dos"], + "kpoint_density_dos": kpoint_density_dos, }, ) From 0b31cdf90c20da8abad38a306b463f7c40b86c14 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 18:23:41 +0200 Subject: [PATCH 38/73] fix type error --- src/atomate2/vasp/schemas/phonons.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 1be3f8c96..3558b54c7 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -189,7 +189,7 @@ def from_forces_born( kpath_scheme: str, code: str, displacement_data: dict[str, list], - total_dft_energy: float, + total_dft_energy: Union[float, None], epsilon_static: Matrix3D = None, born: Matrix3D = None, **kwargs, From 0549052376d8a128ab1b17a93a5a420f1bcaaedd Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 18:24:57 +0200 Subject: [PATCH 39/73] fix type error2 --- src/atomate2/vasp/schemas/phonons.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 3558b54c7..7ceb09c54 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -134,7 +134,7 @@ class PhononBSDOSDoc(BaseModel): " and other properties have been computed", ) - total_dft_energy: float = Field("total DFT energy per formula unit in eV") + total_dft_energy: float = Field(None, "total DFT energy per formula unit in eV") has_imaginary_modes: bool = Field( None, description="if true, structure has imaginary modes" From 3b55be218f89837d3b19117f88a5b6d766aec99c Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 30 Aug 2022 18:46:39 +0200 Subject: [PATCH 40/73] Fix pydantic error --- src/atomate2/vasp/schemas/phonons.py | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 7ceb09c54..a5786ee0e 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -2,7 +2,7 @@ import copy import logging -from typing import List, Union +from typing import List, Optional, Union import numpy as np from phonopy import Phonopy @@ -134,7 +134,7 @@ class PhononBSDOSDoc(BaseModel): " and other properties have been computed", ) - total_dft_energy: float = Field(None, "total DFT energy per formula unit in eV") + total_dft_energy: Optional[float] = Field("total DFT energy per formula unit in eV") has_imaginary_modes: bool = Field( None, description="if true, structure has imaginary modes" @@ -189,7 +189,7 @@ def from_forces_born( kpath_scheme: str, code: str, displacement_data: dict[str, list], - total_dft_energy: Union[float, None], + total_dft_energy: float, epsilon_static: Matrix3D = None, born: Matrix3D = None, **kwargs, @@ -398,15 +398,17 @@ def from_forces_born( tdisp_mat = None tdisp_mat_cif = None + if total_dft_energy: + total_dft_energy_per_formula_unit = total_dft_energy / formula_units + else: + total_dft_energy_per_formula_unit = None return cls( structure=structure, phonon_bandstructure=bs_symm_line, phonon_dos=dos, free_energies=free_energies, temperatures=temperature_range.tolist(), - total_dft_energy=total_dft_energy / formula_units - if total_dft_energy - else None, + total_dft_energy=total_dft_energy_per_formula_unit, has_imaginary_modes=imaginary_modes, force_constants=phonon.force_constants.tolist() if kwargs["store_force_constants"] From b4b685a69972cc8ac21a79ecaf41115cfd83cbc3 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 31 Aug 2022 09:17:49 +0200 Subject: [PATCH 41/73] Add first two tests and remove inconsistencies --- src/atomate2/vasp/schemas/phonons.py | 15 +- src/atomate2/vasp/sets/phonons.py | 0 .../phonon_static_1_1/inputs/INCAR | 24 ++ .../phonon_static_1_1/inputs/KPOINTS | 4 + .../phonon_static_1_1/inputs/POSCAR | 16 ++ .../phonon_static_1_1/inputs/POTCAR.spec | 1 + .../phonon_static_1_1/outputs/CONTCAR.gz | Bin 0 -> 172 bytes .../phonon_static_1_1/outputs/INCAR.gz | Bin 0 -> 215 bytes .../phonon_static_1_1/outputs/INCAR.orig.gz | Bin 0 -> 220 bytes .../phonon_static_1_1/outputs/KPOINTS.gz | Bin 0 -> 92 bytes .../phonon_static_1_1/outputs/KPOINTS.orig.gz | Bin 0 -> 97 bytes .../phonon_static_1_1/outputs/OUTCAR.gz | Bin 0 -> 46371 bytes .../phonon_static_1_1/outputs/POSCAR.gz | Bin 0 -> 168 bytes .../phonon_static_1_1/outputs/POSCAR.orig.gz | Bin 0 -> 173 bytes .../phonon_static_1_1/outputs/POTCAR.spec | 1 + .../outputs/custodian.json.gz | Bin 0 -> 354 bytes .../outputs/phonon_info.json.gz | Bin 0 -> 405 bytes .../phonon_static_1_1/outputs/vasprun.xml.gz | Bin 0 -> 416156 bytes tests/vasp/flows/test_phonon.py | 233 +++++++++++++----- 19 files changed, 228 insertions(+), 66 deletions(-) delete mode 100644 src/atomate2/vasp/sets/phonons.py create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/INCAR create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/KPOINTS create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/POSCAR create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/CONTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/INCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/INCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/KPOINTS.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/KPOINTS.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/OUTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/phonon_info.json.gz create mode 100644 tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/vasprun.xml.gz diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index a5786ee0e..50a7125e6 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -153,10 +153,6 @@ class PhononBSDOSDoc(BaseModel): epsilon_static: Matrix3D = Field( None, description="The high-frequency dielectric constant" ) - dft_phononwebsite: dict = Field( - "dict of the band structure information that can be visualized with phonon" - "website (http://henriquemiranda.github.io/phononwebsite)" - ) supercell_matrix: Matrix3D = Field("matrix describing the supercell") primitive_matrix: Matrix3D = Field( @@ -169,7 +165,7 @@ class PhononBSDOSDoc(BaseModel): "Field including settings for Phonopy" ) - thermal_displacement_data: ThermalDisplacementData = Field( + thermal_displacement_data: Optional[ThermalDisplacementData] = Field( "Includes all data of the " "computation of the thermal displacements" ) @@ -320,7 +316,7 @@ def from_forces_born( ) # gets data for visualization on website - yaml is also enough - phononwebsite_dict = bs_symm_line.as_phononwebsite() + bs_symm_line.write_phononwebsite("phonon_website.json") # get phonon density of states filename_dos_yaml = "phonon_dos.yaml" @@ -345,7 +341,7 @@ def from_forces_born( # compute vibrational part of free energies per formula unit temperature_range = np.arange( - kwargs.get("tmin", 0), kwargs.get("tmax", 100), kwargs.get("tstep", 100) + kwargs.get("tmin", 0), kwargs.get("tmax", 500), kwargs.get("tstep", 100) ) free_energies = [ dos.helmholtz_free_energy(structure=structure, t=temperature) @@ -415,7 +411,6 @@ def from_forces_born( else None, born=borns.tolist() if borns is not None else None, epsilon_static=epsilon.tolist() if epsilon is not None else None, - dft_phononwebsite=phononwebsite_dict, supercell_matrix=phonon.supercell_matrix.tolist(), primitive_matrix=phonon.primitive_matrix.tolist(), code="vasp", @@ -424,7 +419,9 @@ def from_forces_born( "thermal_displacement_matrix_cif": tdisp_mat_cif, "thermal_displacement_matrix": tdisp_mat, "freq_min_thermal_displacements": freq_min_thermal_displacements, - }, + } + if kwargs["create_thermal_displacements"] + else None, jobdirs={ "displacements_job_dirs": displacement_data["dirs"], "static_run_job_dir": kwargs["static_run_job_dir"], diff --git a/src/atomate2/vasp/sets/phonons.py b/src/atomate2/vasp/sets/phonons.py deleted file mode 100644 index e69de29bb..000000000 diff --git a/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/INCAR b/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/INCAR new file mode 100644 index 000000000..1c97aedb4 --- /dev/null +++ b/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/INCAR @@ -0,0 +1,24 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = 2 +ISIF = 3 +ISMEAR = 0 +ISPIN = 2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LORBIT = 11 +LREAL = False +LVTOT = True +LWAVE = False +MAGMOM = 8*0.6 +NELM = 200 +NPAR = 4 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/KPOINTS b/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/KPOINTS new file mode 100644 index 000000000..5a195a0bf --- /dev/null +++ b/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 7000 / number of atoms +0 +Gamma +9 9 9 diff --git a/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/POSCAR b/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/POSCAR new file mode 100644 index 000000000..69527787e --- /dev/null +++ b/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/POSCAR @@ -0,0 +1,16 @@ +Si8 +1.0 + 5.4600000000000000 0.0000000000000001 0.0000000000000005 + -0.0000000000000003 5.4599999999999991 0.0000000000000002 + -0.0000000000000001 -0.0000000000000001 5.4599999999999991 +Si +8 +direct + 0.5018315018315017 0.4999999999999999 0.5000000000000000 Si + 0.4999999999999999 0.0000000000000000 0.0000000000000000 Si + 0.0000000000000000 0.4999999999999999 -0.0000000000000000 Si + 0.0000000000000000 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zGEWxtLN9-iGUO86dH@9IV8l5W!ns~7R9hCB?s+JWc-+v3`OXZKysGzB&0|Jl~kuFP@*YetBim(4mm{}{VU z|AW;hYk%A6=(HWh)Ly9(#tkR!U0v(cxPj&poTP(=c@l$OJH>uf(9WEv`w~9eJoPqX zi#>6BirPfYYoYY4A8)14P|8{;GvEvAQCA*yM)l~p3`rJjIa>5YZXeE2mPyq8;u*?r z67rbTLLniKc4eshhb_m8w#OSL)Z+#q^P%qdQAvVS3IchMhdc(~SlmLLpP~LnQaWsr zq+-u}>Mmk{+(unNP&YfsB`p*r#ckM^lJ1yQVD`#Ba@v#Nf$n&^i1wv)m|L;>3 zoVvf3yF*b`J=(3BwxS+ASzpalHQ!%Zp%OnMp)%Cy3S=mG#jUC4c)tq7->e6A$qccH kzCnT+D5a-`vX49>njnuz)J0qB1eJd3R-_p7qWP)+0bxg?zW@LL literal 0 HcmV?d00001 diff --git a/tests/vasp/flows/test_phonon.py b/tests/vasp/flows/test_phonon.py index 839cce576..f27e1a289 100644 --- a/tests/vasp/flows/test_phonon.py +++ b/tests/vasp/flows/test_phonon.py @@ -1,78 +1,197 @@ -def test_primitive_different_kpath(mock_vasp, clean_dir, test_dir): - # TODO: adapt - ref_paths = { - "non-scf uniform T=0.0": "Si_elph_renorm/non-scf_uniform_T=0.0", - "non-scf uniform T=100.0": "Si_elph_renorm/non-scf_uniform_T=100.0", - "non-scf uniform bulk supercell": "Si_elph_renorm/non-scf_uniform_bulk_supercell", - "static": "Si_elph_renorm/static", - "static T=0.0": "Si_elph_renorm/static_T=0.0", - "static T=100.0": "Si_elph_renorm/static_T=100.0", - "static bulk supercell": "Si_elph_renorm/static_bulk_supercell", - "supercell electron phonon displacements": "Si_elph_renorm/supercell_electron_phonon_displacements", - } +import numpy as np +from pymatgen.core.structure import Structure +from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine +from pymatgen.phonon.dos import PhononDos + +from atomate2.vasp.flows.phonons import PhononMaker +from atomate2.vasp.schemas.phonons import ( + PhononBSDOSDoc, + PhononComputationalSettings, + PhononJobDirs, + PhononUUIDs, + ThermalDisplacementData, +) + + +def test_phonon_wf_only_displacements(mock_vasp, clean_dir): + from jobflow import run_locally + + structure = Structure( + lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]], + species=["Si", "Si"], + coords=[[0, 0, 0], [0.25, 0.25, 0.25]], + ) + + # mapping from job name to directory containing test files + ref_paths = {"phonon static 1/1": "Si_phonons_1/phonon_static_1_1"} # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings - fake_run_vasp_kwargs = { - "non-scf uniform T=0.0": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, - "non-scf uniform T=100.0": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, - "non-scf uniform bulk supercell": { - "incar_settings": ["NSW", "ISMEAR", "IBRION"] - }, - "static": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, - "static T=0.0": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, - "static T=100.0": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, - "static bulk supercell": {"incar_settings": ["NSW", "ISMEAR", "IBRION"]}, - "supercell electron phonon displacements": { - "incar_settings": ["NSW", "ISMEAR", "IBRION"] - }, - } + fake_run_vasp_kwargs = {"phonon static 1/1": {"incar_settings": ["NSW", "ISMEAR"]}} + # automatically use fake VASP and write POTCAR.spec during the test mock_vasp(ref_paths, fake_run_vasp_kwargs) + # !!! Generate job + job = PhononMaker( + min_length=3.0, + bulk_relax_maker=None, + static_energy_maker=None, + born_maker=None, + use_symmetrized_structure="primitive", + ).make(structure) + + # run the flow or job and ensure that it finished running successfully + responses = run_locally(job, create_folders=True, ensure_success=True) + + # !!! validation on the outputs + # print(type(responses)) + assert isinstance(responses[job.jobs[-1].uuid][1].output, PhononBSDOSDoc) + + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.free_energies, + [ + 5776.1499503440455, + 5617.747377776762, + 4725.502693639196, + 3043.818276263367, + 694.4907835517783, + ], + ) -def test_my_flow(mock_vasp, clean_dir, si_structure): + assert isinstance( + responses[job.jobs[-1].uuid][1].output.phonon_bandstructure, + PhononBandStructureSymmLine, + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.phonon_dos, PhononDos) + assert isinstance( + responses[job.jobs[-1].uuid][1].output.thermal_displacement_data, + ThermalDisplacementData, + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.structure, Structure) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.temperatures, [0, 100, 200, 300, 400] + ) + # assert np.allclose(responses[job.jobs[-1].uuid][1].output.total_dft_energy, None) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.has_imaginary_modes, False + ) + assert np.isclose( + responses[job.jobs[-1].uuid][1].output.force_constants[0][0][0][0], 13.032324 + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.jobdirs, PhononJobDirs) + assert isinstance(responses[job.jobs[-1].uuid][1].output.uuids, PhononUUIDs) + assert getattr(responses[job.jobs[-1].uuid][1].output, "born") is None + assert getattr(responses[job.jobs[-1].uuid][1].output, "epsilon_static") is None + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.supercell_matrix, + [[-1.0, 1.0, 1.0], [1.0, -1.0, 1.0], [1.0, 1.0, -1.0]], + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.primitive_matrix, + [[1, 0, 0], [0, 1, 0], [0, 0, 1]], + ) + assert responses[job.jobs[-1].uuid][1].output.code == "vasp" + assert isinstance( + responses[job.jobs[-1].uuid][1].output.phonopy_settings, + PhononComputationalSettings, + ) + assert responses[job.jobs[-1].uuid][1].output.phonopy_settings.npoints_band == 101 + assert ( + responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpath_scheme + == "seekpath" + ) + assert ( + responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpoint_density_dos + == 7000 + ) + + +def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): from jobflow import run_locally + structure = Structure( + lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]], + species=["Si", "Si"], + coords=[[0, 0, 0], [0.25, 0.25, 0.25]], + ) + # mapping from job name to directory containing test files - ref_paths = { - "dielectric": "phonon_flow/dielectric", - "phonon static 1/8": "phonon_flow/phonon_static_1_8", - "phonon static 2/8": "phonon_flow/phonon_static_2_8", - "phonon static 3/8": "phonon_flow/phonon_static_3_8", - "phonon static 4/8": "phonon_flow/phonon_static_4_8", - "phonon static 5/8": "phonon_flow/phonon_static_5_8", - "phonon static 6/8": "phonon_flow/phonon_static_6_8", - "phonon static 7/8": "phonon_flow/phonon_static_7_8", - "phonon static 8/8": "phonon_flow/phonon_static_8_8", - "tight relax 1": "phonon_flow/tight_relax_1", - "tight relax 2": "phonon_flow/tight_relax_2", - } + ref_paths = {"phonon static 1/1": "Si_phonons_1/phonon_static_1_1"} # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings - fake_run_vasp_kwargs = { - "dielectric": {"incar_settings": ["NSW", "ISMEAR"]}, - "phonon static 1/8": {"incar_settings": ["NSW", "ISMEAR"]}, - "phonon static 2/8": {"incar_settings": ["NSW", "ISMEAR"]}, - "phonon static 3/8": {"incar_settings": ["NSW", "ISMEAR"]}, - "phonon static 4/8": {"incar_settings": ["NSW", "ISMEAR"]}, - "phonon static 5/8": {"incar_settings": ["NSW", "ISMEAR"]}, - "phonon static 6/8": {"incar_settings": ["NSW", "ISMEAR"]}, - "phonon static 7/8": {"incar_settings": ["NSW", "ISMEAR"]}, - "phonon static 8/8": {"incar_settings": ["NSW", "ISMEAR"]}, - "tight relax 1": {"incar_settings": ["NSW", "ISMEAR"]}, - "tight relax 2": {"incar_settings": ["NSW", "ISMEAR"]}, - } + fake_run_vasp_kwargs = {"phonon static 1/1": {"incar_settings": ["NSW", "ISMEAR"]}} # automatically use fake VASP and write POTCAR.spec during the test mock_vasp(ref_paths, fake_run_vasp_kwargs) # !!! Generate job - job = MyMaker().make(si_structure) + job = PhononMaker( + min_length=3.0, + bulk_relax_maker=None, + static_energy_maker=None, + born_maker=None, + use_symmetrized_structure="primitive", + create_thermal_displacements=False, + store_force_constants=False, + ).make(structure) # run the flow or job and ensure that it finished running successfully responses = run_locally(job, create_folders=True, ensure_success=True) # !!! validation on the outputs - output1 = responses[job.uuid][1].output - assert isinstance(output1, TaskDocument) - assert output1.output.energy == pytest.approx(-10.85037078) + assert isinstance(responses[job.jobs[-1].uuid][1].output, PhononBSDOSDoc) + + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.free_energies, + [ + 5776.1499503440455, + 5617.747377776762, + 4725.502693639196, + 3043.818276263367, + 694.4907835517783, + ], + ) + + assert isinstance( + responses[job.jobs[-1].uuid][1].output.phonon_bandstructure, + PhononBandStructureSymmLine, + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.phonon_dos, PhononDos) + assert ( + getattr(responses[job.jobs[-1].uuid][1].output, "thermal_displacement_data") + is None + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.structure, Structure) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.temperatures, [0, 100, 200, 300, 400] + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.has_imaginary_modes, False + ) + assert getattr(responses[job.jobs[-1].uuid][1].output, "force_constants") is None + assert isinstance(responses[job.jobs[-1].uuid][1].output.jobdirs, PhononJobDirs) + assert isinstance(responses[job.jobs[-1].uuid][1].output.uuids, PhononUUIDs) + assert getattr(responses[job.jobs[-1].uuid][1].output, "born") is None + assert getattr(responses[job.jobs[-1].uuid][1].output, "epsilon_static") is None + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.supercell_matrix, + [[-1.0, 1.0, 1.0], [1.0, -1.0, 1.0], [1.0, 1.0, -1.0]], + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.primitive_matrix, + [[1, 0, 0], [0, 1, 0], [0, 0, 1]], + ) + assert responses[job.jobs[-1].uuid][1].output.code == "vasp" + assert isinstance( + responses[job.jobs[-1].uuid][1].output.phonopy_settings, + PhononComputationalSettings, + ) + assert responses[job.jobs[-1].uuid][1].output.phonopy_settings.npoints_band == 101 + assert ( + responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpath_scheme + == "seekpath" + ) + assert ( + responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpoint_density_dos + == 7000 + ) From 2806b3b3fd34c93a6ac20f0265b21ab1d9f57f01 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 31 Aug 2022 10:32:42 +0200 Subject: [PATCH 42/73] fix kpath schemes --- src/atomate2/vasp/flows/phonons.py | 5 ++- src/atomate2/vasp/schemas/phonons.py | 1 - tests/vasp/flows/test_phonon.py | 48 ++++++++++++++++++---------- 3 files changed, 33 insertions(+), 21 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index 11da5f674..bae72f669 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -108,8 +108,8 @@ class PhononMaker(Maker): you can only use seekpath with any kind of cell Otherwise, please use the standard primitive structure Available schemes are: - "seekpath", "hinuma", "setyawan_curtarolo", "latimer_munro", - "all". "seekpath" and "hinuma" are the same definition but + "seekpath", "hinuma", "setyawan_curtarolo", "latimer_munro". + "seekpath" and "hinuma" are the same definition but seekpath can be used with any kind of unit cell as it relies on phonopy to handle the relationship to the primitive cell and not pymatgen @@ -205,7 +205,6 @@ def make( "hinuma", "setyawan_curtarolo", "latimer_munro", - "all", ]: raise ValueError("kpath scheme is not implemented") diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 50a7125e6..f8ae05a3d 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -462,7 +462,6 @@ def get_kpath( if kpath_scheme in [ "setyawan_curtarolo", "latimer_munro", - "all", "hinuma", ]: highsymmkpath = HighSymmKpath( diff --git a/tests/vasp/flows/test_phonon.py b/tests/vasp/flows/test_phonon.py index f27e1a289..507375f52 100644 --- a/tests/vasp/flows/test_phonon.py +++ b/tests/vasp/flows/test_phonon.py @@ -1,4 +1,5 @@ import numpy as np +import pytest from pymatgen.core.structure import Structure from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine from pymatgen.phonon.dos import PhononDos @@ -12,8 +13,10 @@ ThermalDisplacementData, ) +# test optional parameters -def test_phonon_wf_only_displacements(mock_vasp, clean_dir): + +def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): from jobflow import run_locally structure = Structure( @@ -38,13 +41,15 @@ def test_phonon_wf_only_displacements(mock_vasp, clean_dir): static_energy_maker=None, born_maker=None, use_symmetrized_structure="primitive", + create_thermal_displacements=False, + store_force_constants=False, + prefer_90_degrees=False, ).make(structure) # run the flow or job and ensure that it finished running successfully responses = run_locally(job, create_folders=True, ensure_success=True) # !!! validation on the outputs - # print(type(responses)) assert isinstance(responses[job.jobs[-1].uuid][1].output, PhononBSDOSDoc) assert np.allclose( @@ -63,21 +68,18 @@ def test_phonon_wf_only_displacements(mock_vasp, clean_dir): PhononBandStructureSymmLine, ) assert isinstance(responses[job.jobs[-1].uuid][1].output.phonon_dos, PhononDos) - assert isinstance( - responses[job.jobs[-1].uuid][1].output.thermal_displacement_data, - ThermalDisplacementData, + assert ( + getattr(responses[job.jobs[-1].uuid][1].output, "thermal_displacement_data") + is None ) assert isinstance(responses[job.jobs[-1].uuid][1].output.structure, Structure) assert np.allclose( responses[job.jobs[-1].uuid][1].output.temperatures, [0, 100, 200, 300, 400] ) - # assert np.allclose(responses[job.jobs[-1].uuid][1].output.total_dft_energy, None) assert np.allclose( responses[job.jobs[-1].uuid][1].output.has_imaginary_modes, False ) - assert np.isclose( - responses[job.jobs[-1].uuid][1].output.force_constants[0][0][0][0], 13.032324 - ) + assert getattr(responses[job.jobs[-1].uuid][1].output, "force_constants") is None assert isinstance(responses[job.jobs[-1].uuid][1].output.jobdirs, PhononJobDirs) assert isinstance(responses[job.jobs[-1].uuid][1].output.uuids, PhononUUIDs) assert getattr(responses[job.jobs[-1].uuid][1].output, "born") is None @@ -106,7 +108,11 @@ def test_phonon_wf_only_displacements(mock_vasp, clean_dir): ) -def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): +# test all kpath schemes +@pytest.mark.parametrize( + "kpathscheme", ["seekpath", "hinuma", "setyawan_curtarolo", "latimer_munro"] +) +def test_phonon_wf_only_displacements_kpath(mock_vasp, clean_dir, kpathscheme): from jobflow import run_locally structure = Structure( @@ -131,14 +137,14 @@ def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): static_energy_maker=None, born_maker=None, use_symmetrized_structure="primitive", - create_thermal_displacements=False, - store_force_constants=False, + kpath_scheme=kpathscheme, ).make(structure) # run the flow or job and ensure that it finished running successfully responses = run_locally(job, create_folders=True, ensure_success=True) # !!! validation on the outputs + # print(type(responses)) assert isinstance(responses[job.jobs[-1].uuid][1].output, PhononBSDOSDoc) assert np.allclose( @@ -157,9 +163,9 @@ def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): PhononBandStructureSymmLine, ) assert isinstance(responses[job.jobs[-1].uuid][1].output.phonon_dos, PhononDos) - assert ( - getattr(responses[job.jobs[-1].uuid][1].output, "thermal_displacement_data") - is None + assert isinstance( + responses[job.jobs[-1].uuid][1].output.thermal_displacement_data, + ThermalDisplacementData, ) assert isinstance(responses[job.jobs[-1].uuid][1].output.structure, Structure) assert np.allclose( @@ -168,7 +174,9 @@ def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): assert np.allclose( responses[job.jobs[-1].uuid][1].output.has_imaginary_modes, False ) - assert getattr(responses[job.jobs[-1].uuid][1].output, "force_constants") is None + assert np.isclose( + responses[job.jobs[-1].uuid][1].output.force_constants[0][0][0][0], 13.032324 + ) assert isinstance(responses[job.jobs[-1].uuid][1].output.jobdirs, PhononJobDirs) assert isinstance(responses[job.jobs[-1].uuid][1].output.uuids, PhononUUIDs) assert getattr(responses[job.jobs[-1].uuid][1].output, "born") is None @@ -189,9 +197,15 @@ def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): assert responses[job.jobs[-1].uuid][1].output.phonopy_settings.npoints_band == 101 assert ( responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpath_scheme - == "seekpath" + == kpathscheme ) assert ( responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpoint_density_dos == 7000 ) + + +# test input born, epsilon, dft energy, supercell + + +# test run including all steps of the computation From f13ffceb966443025bc0693642300fd2afda8dd6 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 31 Aug 2022 11:18:21 +0200 Subject: [PATCH 43/73] change total_dft_energy to energy per formula unit --- src/atomate2/vasp/flows/phonons.py | 24 +++++-- src/atomate2/vasp/jobs/phonons.py | 24 ++++++- src/atomate2/vasp/schemas/phonons.py | 12 ++-- tests/vasp/flows/test_phonon.py | 95 ++++++++++++++++++++++++++++ 4 files changed, 143 insertions(+), 12 deletions(-) diff --git a/src/atomate2/vasp/flows/phonons.py b/src/atomate2/vasp/flows/phonons.py index bae72f669..07a3239f1 100644 --- a/src/atomate2/vasp/flows/phonons.py +++ b/src/atomate2/vasp/flows/phonons.py @@ -18,6 +18,7 @@ generate_frequencies_eigenvectors, generate_phonon_displacements, get_supercell_size, + get_total_energy_per_cell, run_phonon_displacements, structure_to_conventional, structure_to_primitive, @@ -149,7 +150,7 @@ def make( prev_vasp_dir: str | Path | None = None, born: List[Matrix3D] | None = None, epsilon_static: Matrix3D | None = None, - total_dft_energy: float | None = None, + total_dft_energy_per_formula_unit: float | None = None, supercell_matrix: Matrix3D | None = None, ): """ @@ -178,11 +179,12 @@ def make( these values can also be provided. if born, epsilon_static are provided, the born run will be skipped - total_dft_energy: float + total_dft_energy_per_formula_unit: float + It has to be given per formula unit (as a result in corresponding Doc) Instead of recomputing the energy of the bulk structure every time, this value can also be provided in eV. If it is provided, - the static run will be skipped. Please make sure that - it fits to the cell you are generating within this workflow + the static run will be skipped. This energy is the typical + output dft energy of the dft workflow. No conversion needed. supercell_matrix: list instead of min_length, also a supercell_matrix can be given, e.g. [[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0] @@ -269,13 +271,25 @@ def make( jobs.append(vasp_displacement_calcs) # Computation of static energy - if self.static_energy_maker is not None and total_dft_energy is None: + if ( + self.static_energy_maker is not None + and total_dft_energy_per_formula_unit is None + ): static_job = self.static_energy_maker.make(structure=structure) jobs.append(static_job) total_dft_energy = static_job.output.output.energy static_run_job_dir = static_job.output.dir_name static_run_uuid = static_job.output.uuid else: + if total_dft_energy_per_formula_unit is not None: + # to make sure that one can reuse results from Doc + compute_total_energy_job = get_total_energy_per_cell( + total_dft_energy_per_formula_unit, structure + ) + jobs.append(compute_total_energy_job) + total_dft_energy = compute_total_energy_job.output + else: + total_dft_energy = None static_run_job_dir = None static_run_uuid = None diff --git a/src/atomate2/vasp/jobs/phonons.py b/src/atomate2/vasp/jobs/phonons.py index 1a97fe469..ed6cd57ee 100644 --- a/src/atomate2/vasp/jobs/phonons.py +++ b/src/atomate2/vasp/jobs/phonons.py @@ -66,6 +66,28 @@ def structure_to_conventional(structure: Structure, symprec: float): return sga.get_conventional_standard_structure() +@job +def get_total_energy_per_cell( + total_dft_energy_per_formula_unit: float, structure: Structure +): + """ + Job that computes total dft energy of the cell + Parameters + ---------- + total_dft_energy_per_formula_unit: float + total energy in eV per formula unit + structure: Structure object + + + """ + formula_units = ( + structure.composition.num_atoms + / structure.composition.reduced_composition.num_atoms + ) + + return total_dft_energy_per_formula_unit * formula_units + + @job def get_supercell_size( structure: Structure, min_length: float, prefer_90_degrees: bool, **kwargs @@ -234,7 +256,7 @@ def generate_frequencies_eigenvectors( displacement_data: dict outputs from displacements total_dft_energy: float - total dft energy of cell in eV + total dft energy in eV per cell epsilon_static: Matrix3D The high-frequency dielectric constant born: Matrix3D diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index f8ae05a3d..6efdef212 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -213,7 +213,7 @@ def from_forces_born( displacement_data: output of the VASP displacement data total_dft_energy: float - total energy in eV for whole cell + total energy in eV per cell epsilon_static: Matrix3D The high-frequency dielectric constant born: Matrix3D @@ -348,11 +348,6 @@ def from_forces_born( for temperature in temperature_range ] - # compute formula units to divide total dft energy by formula unit - formula_units = ( - structure.composition.num_atoms - / structure.composition.reduced_composition.num_atoms - ) # will compute thermal displacement matrices # for the primitive cell (phonon.primitive!) # only this is available in phonopy @@ -394,6 +389,11 @@ def from_forces_born( tdisp_mat = None tdisp_mat_cif = None + formula_units = ( + structure.composition.num_atoms + / structure.composition.reduced_composition.num_atoms + ) + if total_dft_energy: total_dft_energy_per_formula_unit = total_dft_energy / formula_units else: diff --git a/tests/vasp/flows/test_phonon.py b/tests/vasp/flows/test_phonon.py index 507375f52..fed4b9636 100644 --- a/tests/vasp/flows/test_phonon.py +++ b/tests/vasp/flows/test_phonon.py @@ -82,6 +82,7 @@ def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): assert getattr(responses[job.jobs[-1].uuid][1].output, "force_constants") is None assert isinstance(responses[job.jobs[-1].uuid][1].output.jobdirs, PhononJobDirs) assert isinstance(responses[job.jobs[-1].uuid][1].output.uuids, PhononUUIDs) + assert getattr(responses[job.jobs[-1].uuid][1].output, "total_dft_energy") is None assert getattr(responses[job.jobs[-1].uuid][1].output, "born") is None assert getattr(responses[job.jobs[-1].uuid][1].output, "epsilon_static") is None assert np.allclose( @@ -179,6 +180,7 @@ def test_phonon_wf_only_displacements_kpath(mock_vasp, clean_dir, kpathscheme): ) assert isinstance(responses[job.jobs[-1].uuid][1].output.jobdirs, PhononJobDirs) assert isinstance(responses[job.jobs[-1].uuid][1].output.uuids, PhononUUIDs) + assert getattr(responses[job.jobs[-1].uuid][1].output, "total_dft_energy") is None assert getattr(responses[job.jobs[-1].uuid][1].output, "born") is None assert getattr(responses[job.jobs[-1].uuid][1].output, "epsilon_static") is None assert np.allclose( @@ -208,4 +210,97 @@ def test_phonon_wf_only_displacements_kpath(mock_vasp, clean_dir, kpathscheme): # test input born, epsilon, dft energy, supercell +def test_phonon_wf_only_displacements_add_inputs(mock_vasp, clean_dir): + from jobflow import run_locally + + structure = Structure( + lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]], + species=["Si", "Si"], + coords=[[0, 0, 0], [0.25, 0.25, 0.25]], + ) + + # mapping from job name to directory containing test files + ref_paths = {"phonon static 1/1": "Si_phonons_1/phonon_static_1_1"} + + # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings + fake_run_vasp_kwargs = {"phonon static 1/1": {"incar_settings": ["NSW", "ISMEAR"]}} + + # automatically use fake VASP and write POTCAR.spec during the test + mock_vasp(ref_paths, fake_run_vasp_kwargs) + + # !!! Generate job + job = PhononMaker( + min_length=3.0, + bulk_relax_maker=None, + static_energy_maker=None, + born_maker=None, + use_symmetrized_structure="primitive", + ).make(structure=structure, total_dft_energy_per_formula_unit=-5) + + # run the flow or job and ensure that it finished running successfully + responses = run_locally(job, create_folders=True, ensure_success=True) + + # !!! validation on the outputs + # print(type(responses)) + assert isinstance(responses[job.jobs[-1].uuid][1].output, PhononBSDOSDoc) + + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.free_energies, + [ + 5776.1499503440455, + 5617.747377776762, + 4725.502693639196, + 3043.818276263367, + 694.4907835517783, + ], + ) + + assert isinstance( + responses[job.jobs[-1].uuid][1].output.phonon_bandstructure, + PhononBandStructureSymmLine, + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.phonon_dos, PhononDos) + assert isinstance( + responses[job.jobs[-1].uuid][1].output.thermal_displacement_data, + ThermalDisplacementData, + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.structure, Structure) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.temperatures, [0, 100, 200, 300, 400] + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.has_imaginary_modes, False + ) + assert np.isclose( + responses[job.jobs[-1].uuid][1].output.force_constants[0][0][0][0], 13.032324 + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.jobdirs, PhononJobDirs) + assert isinstance(responses[job.jobs[-1].uuid][1].output.uuids, PhononUUIDs) + assert getattr(responses[job.jobs[-1].uuid][1].output, "born") is None + assert responses[job.jobs[-1].uuid][1].output.total_dft_energy == -5 + assert getattr(responses[job.jobs[-1].uuid][1].output, "epsilon_static") is None + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.supercell_matrix, + [[-1.0, 1.0, 1.0], [1.0, -1.0, 1.0], [1.0, 1.0, -1.0]], + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.primitive_matrix, + [[1, 0, 0], [0, 1, 0], [0, 0, 1]], + ) + assert responses[job.jobs[-1].uuid][1].output.code == "vasp" + assert isinstance( + responses[job.jobs[-1].uuid][1].output.phonopy_settings, + PhononComputationalSettings, + ) + assert responses[job.jobs[-1].uuid][1].output.phonopy_settings.npoints_band == 101 + assert ( + responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpath_scheme + == "seekpath" + ) + assert ( + responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpoint_density_dos + == 7000 + ) + + # test run including all steps of the computation From c5375a5adb16733da92212a9693e527fbe22f2a6 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 31 Aug 2022 12:10:21 +0200 Subject: [PATCH 44/73] add test of supply born, epsilon --- src/atomate2/vasp/schemas/phonons.py | 4 +- .../phonon_static_1_1/inputs/INCAR | 24 ++++++++++++ .../phonon_static_1_1/inputs/KPOINTS | 4 ++ .../phonon_static_1_1/inputs/POSCAR | 16 ++++++++ .../phonon_static_1_1/inputs/POTCAR.spec | 1 + .../phonon_static_1_1/outputs/CONTCAR.gz | Bin 0 -> 165 bytes .../phonon_static_1_1/outputs/INCAR.gz | Bin 0 -> 215 bytes .../phonon_static_1_1/outputs/INCAR.orig.gz | Bin 0 -> 220 bytes .../phonon_static_1_1/outputs/KPOINTS.gz | Bin 0 -> 92 bytes .../phonon_static_1_1/outputs/KPOINTS.orig.gz | Bin 0 -> 97 bytes .../phonon_static_1_1/outputs/OUTCAR.gz | Bin 0 -> 46480 bytes .../phonon_static_1_1/outputs/POSCAR.gz | Bin 0 -> 156 bytes .../phonon_static_1_1/outputs/POSCAR.orig.gz | Bin 0 -> 161 bytes .../phonon_static_1_1/outputs/POTCAR.spec | 1 + .../outputs/custodian.json.gz | Bin 0 -> 354 bytes .../outputs/phonon_info.json.gz | Bin 0 -> 470 bytes .../phonon_static_1_1/outputs/vasprun.xml.gz | Bin 0 -> 415675 bytes .../phonon_flow/static/inputs/INCAR | 23 +++++++++++ .../phonon_flow/static/inputs/POSCAR | 16 ++++++++ .../phonon_flow/static/inputs/POTCAR.spec | 1 + .../phonon_flow/static/outputs/CONTCAR.gz | Bin 0 -> 154 bytes .../phonon_flow/static/outputs/INCAR.gz | Bin 0 -> 210 bytes .../phonon_flow/static/outputs/INCAR.orig.gz | Bin 0 -> 215 bytes .../phonon_flow/static/outputs/OUTCAR.gz | Bin 0 -> 17496 bytes .../phonon_flow/static/outputs/POSCAR.gz | Bin 0 -> 138 bytes .../phonon_flow/static/outputs/POSCAR.orig.gz | Bin 0 -> 143 bytes .../phonon_flow/static/outputs/POTCAR.spec | 1 + .../static/outputs/custodian.json.gz | Bin 0 -> 354 bytes .../phonon_flow/static/outputs/vasprun.xml.gz | Bin 0 -> 103040 bytes tests/vasp/flows/test_phonon.py | 37 ++++++++++++++++-- 30 files changed, 122 insertions(+), 6 deletions(-) create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/INCAR create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/KPOINTS create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/POSCAR create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/CONTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/INCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/INCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/KPOINTS.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/KPOINTS.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/OUTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/phonon_info.json.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/vasprun.xml.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/inputs/INCAR create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/inputs/POSCAR create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/CONTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/INCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/INCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/OUTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/vasprun.xml.gz diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 6efdef212..836e62b3d 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -261,8 +261,8 @@ def from_forces_born( supercell_matrix=phonon.supercell_matrix, ) else: - borns = born - epsilon = epsilon_static + borns = np.array(born) + epsilon = np.array(epsilon_static) if code == "vasp": if not np.all(np.isclose(borns, 0.0)): phonon.nac_params = { diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/INCAR b/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/INCAR new file mode 100644 index 000000000..1c97aedb4 --- /dev/null +++ b/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/INCAR @@ -0,0 +1,24 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = 2 +ISIF = 3 +ISMEAR = 0 +ISPIN = 2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LORBIT = 11 +LREAL = False +LVTOT = True +LWAVE = False +MAGMOM = 8*0.6 +NELM = 200 +NPAR = 4 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/KPOINTS b/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/KPOINTS new file mode 100644 index 000000000..5a195a0bf --- /dev/null +++ b/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 7000 / number of atoms +0 +Gamma +9 9 9 diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/POSCAR b/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/POSCAR new file mode 100644 index 000000000..54fa813b2 --- /dev/null +++ b/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/POSCAR @@ -0,0 +1,16 @@ +Si8 +1.0 + 5.4600000000000000 0.0000000000000000 0.0000000000000003 + -0.0000000000000003 5.4600000000000000 0.0000000000000003 + 0.0000000000000000 0.0000000000000000 5.4600000000000000 +Si +8 +direct + 0.0018315018315018 0.0000000000000000 0.4999999999999999 Si + 0.2500000000000000 0.7499999999999999 0.2500000000000000 Si + -0.0000000000000000 0.4999999999999999 0.0000000000000000 Si + 0.2500000000000000 0.2500000000000000 0.7499999999999999 Si + 0.4999999999999999 0.0000000000000000 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test_phonon_wf_only_displacements_add_inputs(mock_vasp, clean_dir): # automatically use fake VASP and write POTCAR.spec during the test mock_vasp(ref_paths, fake_run_vasp_kwargs) + born = [ + [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], + [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], + ] + epsilon_static = [ + [5.24520821, 0.0, 0.0], + [0.0, 5.24520817, -0.0], + [0.0, 0.0, 5.27805909], + ] + total_dft_energy_per_formula_unit = -5 # !!! Generate job job = PhononMaker( min_length=3.0, @@ -235,7 +245,12 @@ def test_phonon_wf_only_displacements_add_inputs(mock_vasp, clean_dir): static_energy_maker=None, born_maker=None, use_symmetrized_structure="primitive", - ).make(structure=structure, total_dft_energy_per_formula_unit=-5) + ).make( + structure=structure, + total_dft_energy_per_formula_unit=total_dft_energy_per_formula_unit, + born=born, + epsilon_static=epsilon_static, + ) # run the flow or job and ensure that it finished running successfully responses = run_locally(job, create_folders=True, ensure_success=True) @@ -276,9 +291,14 @@ def test_phonon_wf_only_displacements_add_inputs(mock_vasp, clean_dir): ) assert isinstance(responses[job.jobs[-1].uuid][1].output.jobdirs, PhononJobDirs) assert isinstance(responses[job.jobs[-1].uuid][1].output.uuids, PhononUUIDs) - assert getattr(responses[job.jobs[-1].uuid][1].output, "born") is None - assert responses[job.jobs[-1].uuid][1].output.total_dft_energy == -5 - assert getattr(responses[job.jobs[-1].uuid][1].output, "epsilon_static") is None + assert np.allclose(responses[job.jobs[-1].uuid][1].output.born, born) + assert np.isclose( + responses[job.jobs[-1].uuid][1].output.total_dft_energy, + total_dft_energy_per_formula_unit, + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.epsilon_static, epsilon_static + ) assert np.allclose( responses[job.jobs[-1].uuid][1].output.supercell_matrix, [[-1.0, 1.0, 1.0], [1.0, -1.0, 1.0], [1.0, 1.0, -1.0]], @@ -304,3 +324,12 @@ def test_phonon_wf_only_displacements_add_inputs(mock_vasp, clean_dir): # test run including all steps of the computation + + +# use a structure where born charges are actually useful + + +# test runs for different cell definitions + + +# test raises? From 98bcc480159de7d93d0aabf5107b7d244f08c5f4 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 31 Aug 2022 14:59:45 +0200 Subject: [PATCH 45/73] add more outputs phonopy --- src/atomate2/vasp/schemas/phonons.py | 45 ++++- .../phonon_static_1_1/inputs/INCAR | 0 .../phonon_static_1_1/inputs/KPOINTS | 0 .../phonon_static_1_1/inputs/POSCAR | 0 .../phonon_static_1_1/inputs/POTCAR.spec | 0 .../phonon_static_1_1/outputs/CONTCAR.gz | Bin .../phonon_static_1_1/outputs/INCAR.gz | Bin .../phonon_static_1_1/outputs/INCAR.orig.gz | Bin .../phonon_static_1_1/outputs/KPOINTS.gz | Bin .../phonon_static_1_1/outputs/KPOINTS.orig.gz | Bin .../phonon_static_1_1/outputs/OUTCAR.gz | Bin .../phonon_static_1_1/outputs/POSCAR.gz | Bin .../phonon_static_1_1/outputs/POSCAR.orig.gz | Bin .../phonon_static_1_1/outputs/POTCAR.spec | 0 .../outputs/custodian.json.gz | Bin .../outputs/phonon_info.json.gz | Bin .../phonon_static_1_1/outputs/vasprun.xml.gz | Bin .../{phonon_flow => }/static/inputs/INCAR | 0 .../{phonon_flow => }/static/inputs/POSCAR | 0 .../static/inputs/POTCAR.spec | 0 .../static/outputs/CONTCAR.gz | Bin .../{phonon_flow => }/static/outputs/INCAR.gz | Bin .../static/outputs/INCAR.orig.gz | Bin .../static/outputs/OUTCAR.gz | Bin .../static/outputs/POSCAR.gz | Bin .../static/outputs/POSCAR.orig.gz | Bin .../static/outputs/POTCAR.spec | 0 .../static/outputs/custodian.json.gz | Bin .../static/outputs/vasprun.xml.gz | Bin tests/vasp/flows/test_phonon.py | 167 +++++++++++++++++- 30 files changed, 208 insertions(+), 4 deletions(-) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/inputs/INCAR (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/inputs/KPOINTS (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/inputs/POSCAR (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/inputs/POTCAR.spec (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/CONTCAR.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/INCAR.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/INCAR.orig.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/KPOINTS.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/KPOINTS.orig.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/OUTCAR.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/POSCAR.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/POSCAR.orig.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/POTCAR.spec (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/custodian.json.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/phonon_info.json.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/phonon_static_1_1/outputs/vasprun.xml.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/inputs/INCAR (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/inputs/POSCAR (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/inputs/POTCAR.spec (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/outputs/CONTCAR.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/outputs/INCAR.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/outputs/INCAR.orig.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/outputs/OUTCAR.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/outputs/POSCAR.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/outputs/POSCAR.orig.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/outputs/POTCAR.spec (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/outputs/custodian.json.gz (100%) rename tests/test_data/vasp/Si_phonons_2/{phonon_flow => }/static/outputs/vasprun.xml.gz (100%) diff --git a/src/atomate2/vasp/schemas/phonons.py b/src/atomate2/vasp/schemas/phonons.py index 836e62b3d..4aa5b3e04 100644 --- a/src/atomate2/vasp/schemas/phonons.py +++ b/src/atomate2/vasp/schemas/phonons.py @@ -123,10 +123,27 @@ class PhononBSDOSDoc(BaseModel): free_energies: List[float] = Field( None, - description="vibrational part of the free energies in kJ/mol per " + description="vibrational part of the free energies in J/mol per " "formula unit for temperatures in temperature_list", ) + heat_capacities: List[float] = Field( + None, + description="heat capacities in J/K/mol per " + "formula unit for temperatures in temperature_list", + ) + + internal_energies: List[float] = Field( + None, + description="internal energies in J/mol per " + "formula unit for temperatures in temperature_list", + ) + entropies: List[float] = Field( + None, + description="entropies in J/(K*mol) per formula unit" + "for temperatures in temperature_list ", + ) + temperatures: List[int] = Field( None, description="temperatures at which the vibrational" @@ -223,7 +240,6 @@ def from_forces_born( """ - if code == "vasp": factor = VaspToTHz # This opens the opportunity to add support for other codes @@ -343,8 +359,28 @@ def from_forces_born( temperature_range = np.arange( kwargs.get("tmin", 0), kwargs.get("tmax", 500), kwargs.get("tstep", 100) ) + free_energies = [ - dos.helmholtz_free_energy(structure=structure, t=temperature) + dos.helmholtz_free_energy( + structure=get_pmg_structure(phonon.primitive), t=temperature + ) + for temperature in temperature_range + ] + + entropies = [ + dos.entropy(structure=get_pmg_structure(phonon.primitive), t=temperature) + for temperature in temperature_range + ] + + internal_energies = [ + dos.internal_energy( + structure=get_pmg_structure(phonon.primitive), t=temperature + ) + for temperature in temperature_range + ] + + heat_capacities = [ + dos.cv(structure=get_pmg_structure(phonon.primitive), t=temperature) for temperature in temperature_range ] @@ -403,6 +439,9 @@ def from_forces_born( phonon_bandstructure=bs_symm_line, phonon_dos=dos, free_energies=free_energies, + internal_energies=internal_energies, + heat_capacities=heat_capacities, + entropies=entropies, temperatures=temperature_range.tolist(), total_dft_energy=total_dft_energy_per_formula_unit, has_imaginary_modes=imaginary_modes, diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/INCAR b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/INCAR similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/INCAR rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/INCAR diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/KPOINTS b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/KPOINTS similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/KPOINTS rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/KPOINTS diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/POSCAR b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/POSCAR similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/POSCAR rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/POSCAR diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/POTCAR.spec b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/POTCAR.spec similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/inputs/POTCAR.spec rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/POTCAR.spec diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/CONTCAR.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/CONTCAR.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/CONTCAR.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/CONTCAR.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/INCAR.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/INCAR.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/INCAR.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/INCAR.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/INCAR.orig.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/INCAR.orig.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/INCAR.orig.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/INCAR.orig.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/KPOINTS.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/KPOINTS.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/KPOINTS.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/KPOINTS.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/KPOINTS.orig.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/KPOINTS.orig.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/KPOINTS.orig.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/KPOINTS.orig.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/OUTCAR.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/OUTCAR.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/OUTCAR.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/OUTCAR.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/POSCAR.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/POSCAR.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/POSCAR.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/POSCAR.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/POSCAR.orig.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/POSCAR.orig.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/POSCAR.orig.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/POSCAR.orig.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/POTCAR.spec b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/POTCAR.spec similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/POTCAR.spec rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/POTCAR.spec diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/custodian.json.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/custodian.json.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/custodian.json.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/custodian.json.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/phonon_info.json.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/phonon_info.json.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/phonon_info.json.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/phonon_info.json.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/vasprun.xml.gz b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/vasprun.xml.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/phonon_static_1_1/outputs/vasprun.xml.gz rename to tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/outputs/vasprun.xml.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/inputs/INCAR b/tests/test_data/vasp/Si_phonons_2/static/inputs/INCAR similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/inputs/INCAR rename to tests/test_data/vasp/Si_phonons_2/static/inputs/INCAR diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/inputs/POSCAR b/tests/test_data/vasp/Si_phonons_2/static/inputs/POSCAR similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/inputs/POSCAR rename to tests/test_data/vasp/Si_phonons_2/static/inputs/POSCAR diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/inputs/POTCAR.spec b/tests/test_data/vasp/Si_phonons_2/static/inputs/POTCAR.spec similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/inputs/POTCAR.spec rename to tests/test_data/vasp/Si_phonons_2/static/inputs/POTCAR.spec diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/CONTCAR.gz b/tests/test_data/vasp/Si_phonons_2/static/outputs/CONTCAR.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/CONTCAR.gz rename to tests/test_data/vasp/Si_phonons_2/static/outputs/CONTCAR.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/INCAR.gz b/tests/test_data/vasp/Si_phonons_2/static/outputs/INCAR.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/INCAR.gz rename to tests/test_data/vasp/Si_phonons_2/static/outputs/INCAR.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/INCAR.orig.gz b/tests/test_data/vasp/Si_phonons_2/static/outputs/INCAR.orig.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/INCAR.orig.gz rename to tests/test_data/vasp/Si_phonons_2/static/outputs/INCAR.orig.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/OUTCAR.gz b/tests/test_data/vasp/Si_phonons_2/static/outputs/OUTCAR.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/OUTCAR.gz rename to tests/test_data/vasp/Si_phonons_2/static/outputs/OUTCAR.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/POSCAR.gz b/tests/test_data/vasp/Si_phonons_2/static/outputs/POSCAR.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/POSCAR.gz rename to tests/test_data/vasp/Si_phonons_2/static/outputs/POSCAR.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/POSCAR.orig.gz b/tests/test_data/vasp/Si_phonons_2/static/outputs/POSCAR.orig.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/POSCAR.orig.gz rename to tests/test_data/vasp/Si_phonons_2/static/outputs/POSCAR.orig.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/POTCAR.spec b/tests/test_data/vasp/Si_phonons_2/static/outputs/POTCAR.spec similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/POTCAR.spec rename to tests/test_data/vasp/Si_phonons_2/static/outputs/POTCAR.spec diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/custodian.json.gz b/tests/test_data/vasp/Si_phonons_2/static/outputs/custodian.json.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/custodian.json.gz rename to tests/test_data/vasp/Si_phonons_2/static/outputs/custodian.json.gz diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/vasprun.xml.gz b/tests/test_data/vasp/Si_phonons_2/static/outputs/vasprun.xml.gz similarity index 100% rename from tests/test_data/vasp/Si_phonons_2/phonon_flow/static/outputs/vasprun.xml.gz rename to tests/test_data/vasp/Si_phonons_2/static/outputs/vasprun.xml.gz diff --git a/tests/vasp/flows/test_phonon.py b/tests/vasp/flows/test_phonon.py index 37a8994db..1e907b925 100644 --- a/tests/vasp/flows/test_phonon.py +++ b/tests/vasp/flows/test_phonon.py @@ -16,7 +16,7 @@ # test optional parameters -def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): +def test_phonon_wf_only_displacements_new(mock_vasp, clean_dir): from jobflow import run_locally structure = Structure( @@ -62,6 +62,37 @@ def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): 694.4907835517783, ], ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.entropies, + [ + 0.0, + 4.790668183967239, + 13.034706214127153, + 20.374002842560785, + 26.414254898744545, + ], + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.heat_capacities, + [ + 0.0, + 8.053736263830405, + 15.980056690395037, + 19.980312349314378, + 21.885134767453195, + ], + ) + + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.internal_energies, + [ + 5776.1499503440455, + 6096.814195199836, + 7332.443935293648, + 9156.019127569401, + 11260.192741251365, + ], + ) assert isinstance( responses[job.jobs[-1].uuid][1].output.phonon_bandstructure, @@ -109,6 +140,140 @@ def test_phonon_wf_only_displacements2(mock_vasp, clean_dir): ) +def test_phonon_wf_only_displacements3(mock_vasp, clean_dir): + from jobflow import run_locally + + structure = Structure( + lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]], + species=["Si", "Si"], + coords=[[0, 0, 0], [0.25, 0.25, 0.25]], + ) + + # mapping from job name to directory containing test files + ref_paths = { + "phonon static 1/1": "Si_phonons_2/phonon_static_1_1", + "static": "Si_phonons_2/static", + } + + # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings + fake_run_vasp_kwargs = { + "phonon static 1/1": {"incar_settings": ["NSW", "ISMEAR"]}, + "static": {"incar_settings": ["NSW", "ISMEAR"]}, + } + + # automatically use fake VASP and write POTCAR.spec during the test + mock_vasp(ref_paths, fake_run_vasp_kwargs) + + # !!! Generate job + job = PhononMaker( + min_length=3.0, + bulk_relax_maker=None, + static_energy_maker=None, + born_maker=None, + use_symmetrized_structure="conventional", + create_thermal_displacements=False, + store_force_constants=False, + prefer_90_degrees=False, + ).make(structure) + + # run the flow or job and ensure that it finished running successfully + responses = run_locally(job, create_folders=True, ensure_success=True) + + # !!! validation on the outputs + assert isinstance(responses[job.jobs[-1].uuid][1].output, PhononBSDOSDoc) + + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.free_energies, + [ + 5782.997103024745, + 5626.560247262692, + 4737.407594331182, + 3058.2353930165714, + 710.8101587034118, + ], + ) + + assert isinstance( + responses[job.jobs[-1].uuid][1].output.phonon_bandstructure, + PhononBandStructureSymmLine, + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.phonon_dos, PhononDos) + assert ( + getattr(responses[job.jobs[-1].uuid][1].output, "thermal_displacement_data") + is None + ) + assert isinstance(responses[job.jobs[-1].uuid][1].output.structure, Structure) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.temperatures, [0, 100, 200, 300, 400] + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.has_imaginary_modes, False + ) + assert getattr(responses[job.jobs[-1].uuid][1].output, "force_constants") is None + assert isinstance(responses[job.jobs[-1].uuid][1].output.jobdirs, PhononJobDirs) + assert isinstance(responses[job.jobs[-1].uuid][1].output.uuids, PhononUUIDs) + assert getattr(responses[job.jobs[-1].uuid][1].output, "total_dft_energy") is None + assert getattr(responses[job.jobs[-1].uuid][1].output, "born") is None + assert getattr(responses[job.jobs[-1].uuid][1].output, "epsilon_static") is None + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.supercell_matrix, + [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.primitive_matrix, + ( + (0, 0.5000000000000001, 0.5000000000000001), + (0.5000000000000001, 0.0, 0.5000000000000001), + (0.5000000000000001, 0.5000000000000001, 0.0), + ), + ) + assert responses[job.jobs[-1].uuid][1].output.code == "vasp" + assert isinstance( + responses[job.jobs[-1].uuid][1].output.phonopy_settings, + PhononComputationalSettings, + ) + assert responses[job.jobs[-1].uuid][1].output.phonopy_settings.npoints_band == 101 + assert ( + responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpath_scheme + == "seekpath" + ) + assert ( + responses[job.jobs[-1].uuid][1].output.phonopy_settings.kpoint_density_dos + == 7000 + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.entropies, + [ + 0.0, + 4.758835931690624, + 13.006294732918269, + 20.352092580946515, + 26.397942155819845, + ], + ) + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.heat_capacities, + [ + 0.0, + 8.049678406519691, + 15.993062329741573, + 19.998721812895262, + 21.90544411094204, + ], + ) + + assert np.allclose( + responses[job.jobs[-1].uuid][1].output.internal_energies, + [ + 5782.997103024745, + 6102.443839457205, + 7338.666539742863, + 9163.863165837072, + 11269.987019231552, + ], + ) + + # test all kpath schemes @pytest.mark.parametrize( "kpathscheme", ["seekpath", "hinuma", "setyawan_curtarolo", "latimer_munro"] From b345293f72375c08f270af703ab7a620cb2a94f2 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 31 Aug 2022 15:49:14 +0200 Subject: [PATCH 46/73] Add more cell definitions --- .../phonon_static_1_1/inputs/INCAR | 24 +++ .../phonon_static_1_1/inputs/KPOINTS | 4 + .../phonon_static_1_1/inputs/POSCAR | 16 ++ .../phonon_static_1_1/inputs/POTCAR.spec | 1 + .../phonon_static_1_1/outputs/CONTCAR.gz | Bin 0 -> 166 bytes .../phonon_static_1_1/outputs/INCAR.gz | Bin 0 -> 215 bytes .../phonon_static_1_1/outputs/INCAR.orig.gz | Bin 0 -> 220 bytes .../phonon_static_1_1/outputs/KPOINTS.gz | Bin 0 -> 92 bytes .../phonon_static_1_1/outputs/KPOINTS.orig.gz | Bin 0 -> 97 bytes .../phonon_static_1_1/outputs/OUTCAR.gz | Bin 0 -> 46372 bytes .../phonon_static_1_1/outputs/POSCAR.gz | Bin 0 -> 152 bytes .../phonon_static_1_1/outputs/POSCAR.orig.gz | Bin 0 -> 157 bytes .../phonon_static_1_1/outputs/POTCAR.spec | 1 + .../outputs/custodian.json.gz | Bin 0 -> 354 bytes .../outputs/phonon_info.json.gz | Bin 0 -> 352 bytes .../phonon_static_1_1/outputs/vasprun.xml.gz | Bin 0 -> 415940 bytes .../vasp/Si_phonons_3/static/inputs/INCAR | 23 +++ .../vasp/Si_phonons_3/static/inputs/POSCAR | 10 ++ .../Si_phonons_3/static/inputs/POTCAR.spec | 1 + .../Si_phonons_3/static/outputs/CONTCAR.gz | Bin 0 -> 108 bytes .../vasp/Si_phonons_3/static/outputs/INCAR.gz | Bin 0 -> 209 bytes .../Si_phonons_3/static/outputs/INCAR.orig.gz | Bin 0 -> 214 bytes .../Si_phonons_3/static/outputs/OUTCAR.gz | Bin 0 -> 19666 bytes .../Si_phonons_3/static/outputs/POSCAR.gz | Bin 0 -> 91 bytes .../static/outputs/POSCAR.orig.gz | Bin 0 -> 96 bytes .../Si_phonons_3/static/outputs/POTCAR.spec | 1 + .../static/outputs/custodian.json.gz | Bin 0 -> 354 bytes .../static/outputs/vasprun.xml.gz | Bin 0 -> 51959 bytes tests/vasp/flows/test_phonon.py | 165 ++++++++++++++++++ 29 files changed, 246 insertions(+) create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/INCAR create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/KPOINTS create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/POSCAR create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/CONTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/INCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/INCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/KPOINTS.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/KPOINTS.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/OUTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/phonon_info.json.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/outputs/vasprun.xml.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/static/inputs/INCAR create mode 100644 tests/test_data/vasp/Si_phonons_3/static/inputs/POSCAR create mode 100644 tests/test_data/vasp/Si_phonons_3/static/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_3/static/outputs/CONTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/static/outputs/INCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/static/outputs/INCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/static/outputs/OUTCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/static/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/static/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/static/outputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_phonons_3/static/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/Si_phonons_3/static/outputs/vasprun.xml.gz diff --git a/tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/INCAR b/tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/INCAR new file mode 100644 index 000000000..1c97aedb4 --- /dev/null +++ b/tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/INCAR @@ -0,0 +1,24 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = 2 +ISIF = 3 +ISMEAR = 0 +ISPIN = 2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LORBIT = 11 +LREAL = False +LVTOT = True +LWAVE = False +MAGMOM = 8*0.6 +NELM = 200 +NPAR = 4 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/KPOINTS b/tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/KPOINTS new file mode 100644 index 000000000..5a195a0bf --- /dev/null +++ b/tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 7000 / number of atoms +0 +Gamma +9 9 9 diff --git a/tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/POSCAR b/tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/POSCAR new file mode 100644 index 000000000..04fd80b2b --- /dev/null +++ b/tests/test_data/vasp/Si_phonons_3/phonon_static_1_1/inputs/POSCAR @@ -0,0 +1,16 @@ +Si8 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