From 700d2552e52b324a7709d7a2778071143cd9e548 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 8 Mar 2024 16:01:03 -0800 Subject: [PATCH 01/22] First pass add functional Vaspout parser --- pymatgen/io/vasp/__init__.py | 1 + pymatgen/io/vasp/inputs.py | 24 ++- pymatgen/io/vasp/outputs.py | 300 ++++++++++++++++++++++++++++++++++- 3 files changed, 317 insertions(+), 8 deletions(-) diff --git a/pymatgen/io/vasp/__init__.py b/pymatgen/io/vasp/__init__.py index 59ca377e99e..39d3ef9b931 100644 --- a/pymatgen/io/vasp/__init__.py +++ b/pymatgen/io/vasp/__init__.py @@ -17,6 +17,7 @@ Oszicar, Outcar, Procar, + Vaspout, Vasprun, VolumetricData, Wavecar, diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py index f7d2dbe5a05..ed9bb84a3b6 100644 --- a/pymatgen/io/vasp/inputs.py +++ b/pymatgen/io/vasp/inputs.py @@ -2493,21 +2493,19 @@ def from_dict(cls, d): return Potcar(symbols=d["symbols"], functional=d["functional"]) @classmethod - def from_file(cls, filename: str): + def from_str(cls, data: str): """ - Reads Potcar from file. + Read Potcar from a string. - :param filename: Filename + :param data: Potcar as a string. Returns: Potcar """ - with zopen(filename, mode="rt") as file: - fdata = file.read() potcar = cls() functionals = [] - for psingle_str in fdata.split("End of Dataset"): + for psingle_str in data.split("End of Dataset"): if p_strip := psingle_str.strip(): psingle = PotcarSingle(p_strip + "\nEnd of Dataset\n") potcar.append(psingle) @@ -2517,6 +2515,20 @@ def from_file(cls, filename: str): potcar.functional = functionals[0] return potcar + @classmethod + def from_file(cls, filename: str): + """ + Reads Potcar from file. + + :param filename: Filename + + Returns: + Potcar + """ + with zopen(filename, mode="rt") as file: + fdata = file.read() + return cls.from_str(fdata) + def __str__(self) -> str: return "\n".join(str(potcar).strip("\n") for potcar in self) + "\n" diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 305a2586ee5..52c011c800a 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -16,9 +16,10 @@ from glob import glob from io import StringIO from pathlib import Path -from typing import Literal +from typing import TYPE_CHECKING, Literal import numpy as np +from monty.dev import requires from monty.io import reverse_readfile, zopen from monty.json import MSONable, jsanitize from monty.os.path import zpath @@ -37,11 +38,20 @@ from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry from pymatgen.io.common import VolumetricData as BaseVolumetricData from pymatgen.io.core import ParseError -from pymatgen.io.vasp.inputs import Incar, Kpoints, Poscar, Potcar +from pymatgen.io.vasp.inputs import Incar, Kpoints, KpointsSupportedModes, Poscar, Potcar from pymatgen.io.wannier90 import Unk from pymatgen.util.io_utils import clean_lines, micro_pyawk from pymatgen.util.num import make_symmetric_matrix_from_upper_tri +try: + import h5py +except ImportError: + h5py = None + +if TYPE_CHECKING: + from collections.abc import Sequence + from typing import Any + logger = logging.getLogger(__name__) @@ -5218,3 +5228,289 @@ def from_file(cls, filename: str) -> WSWQ: class UnconvergedVASPWarning(Warning): """Warning for unconverged vasp run.""" + + +@requires(h5py is not None, "h5py must be installed to read vaspout.h5") +class Vaspout(Vasprun): + """ + Class to read vaspout.h5 files. + + This class inherits from Vasprun, as the vaspout.h5 file is intended + to be a forward-looking replacement for vasprun.xml. + + Thus to later accommodate a smooth transition to vaspout.h5, this class + uses the same structure as Vasprun but overrides many of its methods. + + Parameters + ----------- + filename : str or Path + The name of the vaspout.h5 file to parse, can be compressed. + occu_tol: float = 1e-8 + Sets the minimum tol for the determination of the + vbm and cbm. Usually the default of 1e-8 works well enough, + but there may be pathological cases. + parse_dos : bool = True + Whether to parse the dos. Defaults to True. Set + to False to shave off significant time from the parsing if you + are not interested in getting those data. + parse_eigen : bool = True + Whether to parse the eigenvalues. Defaults to + True. Set to False to shave off significant time from the + parsing if you are not interested in getting those data. + parse_projected_eigen : bool = False + Whether to parse the projected + eigenvalues and magnetization. Defaults to False. Set to True to obtain + projected eigenvalues and magnetization. **Note that this can take an + extreme amount of time and memory.** So use this wisely. + separate_spins : bool + Whether the band gap, CBM, and VBM should be + reported for each individual spin channel. Defaults to False, + which computes the eigenvalue band properties independent of + the spin orientation. If True, the calculation must be spin-polarized. + """ + + def __init__( + self, + filename: str | Path, + occu_tol: float = 1e-8, + parse_dos: bool = True, + parse_eigen: bool = True, + parse_projected_eigen: bool = False, + separate_spins: bool = False, + ) -> None: + self.filename = str(filename) + self.occu_tol = occu_tol + self.separate_spins = separate_spins + + self._parse(parse_dos, parse_eigen, parse_projected_eigen) + + @staticmethod + def _parse_hdf5_value(val: Any) -> Any: + val = np.array(val).tolist() + if isinstance(val, bytes): + val = val.decode() + elif isinstance(val, list): + val = [Vaspout._parse_hdf5_value(x) for x in val] + elif isinstance(val, dict): + val = {k: Vaspout._parse_hdf5_value(v) for k, v in val.items()} + return val + + def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool) -> None: # type: ignore + with zopen(self.filename, "rb") as vout_file: + _data = h5py.File(vout_file, "r") + + data: dict[str, Any] = {} + for calc_key in _data: + data[calc_key] = {} + for obj in _data[calc_key]: + if hasattr(_data[calc_key][obj], "items"): + data[calc_key][obj] = { + key: self._parse_hdf5_value(value) for key, value in _data[calc_key][obj].items() + } + else: + data[calc_key][obj] = self._parse_hdf5_value(_data[calc_key][obj]) + + self._parse_params(data["input"]) + self._get_ionic_steps(data["intermediate"]["ion_dynamics"]) + + # TODO: determine if these following fields are stored in vaspout.h5 + self.kpoints_opt_props = None + self.md_data = [] + # end TODO + + self._parse_results(data["results"]) + + if parse_dos: + try: + self._parse_dos(data["results"]["electron_dos"]) + self.dos_has_errors = False + except Exception: + self.dos_has_errors = True + + if parse_eigen: + self.eigenvalues = self._parse_eigen(data["results"]["electron_eigenvalues"]) + + if parse_projected_eigen: + # TODO: are these contained in vaspout.h5? + self.projected_eigenvalues = None + self.projected_magnetisation = None + + self.vasp_version = ".".join(f"{data['version'].get(tag,'')}" for tag in ("major", "minor", "patch")) + # TODO: are the other generator tags, like computer platform, stored in vaspout.h5? + self.generator = {"version": self.vasp_version} + + @staticmethod + def _parse_structure(positions: dict) -> Structure: + species = [] + for ispecie, specie in enumerate(positions["ion_types"]): + species += [specie for _ in range(positions["number_ion_types"][ispecie])] + + # TODO : figure out how site_properties are stored in vaspout + site_properties: dict[str, list] = {} + if positions["selective_dynamics"] == 1: + site_properties["selective_dynamics"] = [] + + return Structure( + lattice=Lattice(positions["scale"] * np.array(positions["lattice_vectors"])), + species=species, + coords=positions["position_ions"], + coords_are_cartesian=(positions["direct_coordinates"] == 1), + ) + + @staticmethod + def _parse_kpoints(kpoints: dict) -> tuple[Kpoints, Sequence, Sequence]: + _kpoints_style_from_mode = { + KpointsSupportedModes.Reciprocal: {"mode": "e", "coordinate_space": "R"}, + KpointsSupportedModes.Automatic: {"mode": "a"}, + KpointsSupportedModes.Gamma: {"mode": "g"}, + KpointsSupportedModes.Line_mode: {"mode": "l"}, + KpointsSupportedModes.Monkhorst: {"mode": "m"}, + } + + for kpoints_style, props in _kpoints_style_from_mode.items(): + if all(kpoints.get(k) == v for k, v in props.items()): + kpoints["style"] = kpoints_style + break + + if not kpoints.get("style"): + raise ValueError("Could not identify KPOINTS style.") + + if coord_type := kpoints.get("coordinate_space"): + coord_type = "Reciprocal" if coord_type == "R" else "Cartesian" + + num_kpts = len(kpoints["coordinates_kpoints"]) + kpt_labels = [None for _ in range(num_kpts)] + for i, idx in enumerate(kpoints.get("positions_labels_kpoints", [])): + kpt_labels[idx - 1] = kpoints["labels_kpoints"][i] + + return ( + Kpoints( + comment=kpoints.get("system", "Unknown"), + num_kpts=num_kpts, + style=kpoints["style"], + kpts=kpoints["coordinates_kpoints"], + kpts_weights=kpoints["weights_kpoints"], + coord_type=coord_type, + labels=kpt_labels if any(kpt_labels) else None, + ), + kpoints["coordinates_kpoints"], + kpoints["weights_kpoints"], + ) + + @staticmethod + def _parse_atominfo(composition: Composition): + # TODO: this function seems irrelevant but is used in Vasprun, do we need this? + atom_symbols = [] + for element in composition: + atom_symbols += [str(element) for _ in range(int(composition[element]))] + return atom_symbols + + def _parse_params(self, input_data: dict): + self.incar = Incar(input_data["incar"]) + + # TODO: set defaults in parameters to match vasprun? + self.parameters = Incar.from_dict(self.incar.as_dict()) + + self.kpoints = None + self.actual_kpoints = None + self.actual_kpoints_weights = None + if not self.incar.get("KSPACING"): + self.kpoints, self.actual_kpoints, self.actual_kpoints_weights = self._parse_kpoints(input_data["kpoints"]) + + self.initial_structure = self._parse_structure(input_data["poscar"]) + self.atomic_symbols = self._parse_atominfo(self.initial_structure.composition) + + self.potcar = Potcar.from_str(input_data["potcar"]["content"]) + self.potcar_symbols = [potcar.symbol for potcar in self.potcar] + self.potcar_spec = [ + {"titel": potcar.symbol, "hash": potcar.md5_header_hash, "summary_stats": potcar._summary_stats} + for potcar in self.potcar + ] + + # TODO: do we want POSCAR stored? + self.poscar = Poscar( + structure=self.initial_structure, + comment=input_data["poscar"].get("system"), + selective_dynamics=self.initial_structure.site_properties.get("selective_dynamics"), + velocities=self.initial_structure.site_properties.get("velocities"), + ) + + def _get_ionic_steps(self, ion_dynamics) -> None: + # use same key accession as in vasprun.xml + vasp_key_to_pmg = { + "free energy TOTEN": "e_fr_energy", + "energy without entropy": "e_wo_entrp", + "energy(sigma->0)": "e_0_energy", + } + self.nionic_steps = len(ion_dynamics["energies"]) + self.ionic_steps = [] + + ionic_step_keys = [ + key + for key in ( + "forces", + "stresses", + ) + if ion_dynamics.get(key) + ] + + for istep in range(self.nionic_steps): + step = { + **{ + vasp_key_to_pmg[ion_dynamics["energies_tags"][ivalue]]: value + for ivalue, value in enumerate(ion_dynamics["energies"][istep]) + }, + **{key: ion_dynamics[key][istep] for key in ionic_step_keys}, + "structure": Structure( + lattice=Lattice(ion_dynamics["lattice_vectors"][istep]), + species=self.initial_structure.species, + coords=ion_dynamics["position_ions"][istep], + coords_are_cartesian=False, # TODO check this is always False + ), + } + self.ionic_steps += [step] + + def _parse_results(self, results: dict) -> None: + self.final_structure = self._parse_structure(results["positions"]) + + def _parse_dos(self, electron_dos: dict): # type: ignore + self.efermi = electron_dos["efermi"] + + densities: dict = {} + for dos_type in ( + "dos", + "dosi", + "dospar", + ): + if electron_dos.get(dos_type): + densities[dos_type] = {} + for ispin in range(len(electron_dos[dos_type])): + densities[dos_type][Spin.up if ispin == 0 else Spin.down] = electron_dos[dos_type][ispin] + + self.tdos = Dos(self.efermi, electron_dos["energies"], densities["dos"]) + self.idos = Dos(self.efermi, electron_dos["energies"], densities["dosi"]) + self.pdos = densities["dospar"] # TODO: check this + + @staticmethod + def _parse_eigen(eigenvalues_complete: dict): + eigenvalues = {} + for ispin in range(eigenvalues_complete["ispin"]): + eigenvalues[Spin.up if ispin == 0 else Spin.down] = np.array( + [ + [ + [ + eigenvalues_complete["eigenvalues"][ispin][i][j], + eigenvalues_complete["fermiweights"][ispin][i][j], + ] + for j in range(eigenvalues_complete["nb_tot"]) + ] + for i in range(eigenvalues_complete["kpoints"]) + ] + ) + return eigenvalues + + @property # type: ignore + @unitized("eV") + def final_energy(self): + """Final energy from vaspout.""" + return self.ionic_steps[-1]["e_0_energy"] From dbea9d87ae260a33632daf84f5f67962970ae00d Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 20 Mar 2024 17:30:03 -0700 Subject: [PATCH 02/22] Add POTCAR spec attrs to standardize spec, add from_spec method to Potcar class, standardize potcar checking --- pymatgen/io/vasp/inputs.py | 152 +++++++++++++++++++++++++++-------- pymatgen/io/vasp/outputs.py | 16 ++-- tests/io/vasp/test_inputs.py | 20 +++++ 3 files changed, 149 insertions(+), 39 deletions(-) diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py index b7f8dbfbabc..6271ae6e2b7 100644 --- a/pymatgen/io/vasp/inputs.py +++ b/pymatgen/io/vasp/inputs.py @@ -1952,6 +1952,49 @@ def verify_potcar(self) -> tuple[bool, bool]: hash_is_valid = md5_file_hash in VASP_POTCAR_HASHES return has_sha256, hash_is_valid + @staticmethod + def compare_potcar_stats( + potcar_stats_1: dict, + potcar_stats_2: dict, + tolerance : float = 1.e-6, + check_potcar_fields : Sequence[str] = ["header", "data"] + ) -> bool: + """ + Compare PotcarSingle._summary_stats to assess if they are the same within a tolerance. + + Args: + potcar_stats_1 : dict + Dict of potcar summary stats from the first PotcarSingle, from the PotcarSingle._summary stats attr + potcar_stats_2 : dict + Second dict of summary stats + tolerance : float = 1.e-6 + Tolerance to assess equality of numeric statistical values + check_potcar_fields : Sequence[str] = ["header", "data"] + The specific fields of the POTCAR to check, whether just the "header", just the "data", or both + + Returns: + bool + Whether the POTCARs are identical according to their summary stats. + """ + + + key_match = all( + set(potcar_stats_1["keywords"].get(key)) == set(potcar_stats_2["keywords"].get(key)) # type: ignore + for key in check_potcar_fields + ) + + data_match = False + if key_match: + data_diff = [ + abs(potcar_stats_1["stats"].get(key, {}).get(stat) - potcar_stats_2["stats"].get(key, {}).get(stat)) # type: ignore + for stat in ["MEAN", "ABSMEAN", "VAR", "MIN", "MAX"] + for key in check_potcar_fields + ] + data_match = all(np.array(data_diff) < tolerance) + + return key_match and data_match + + def identify_potcar( self, mode: Literal["data", "file"] = "data", data_tol: float = 1e-6 ) -> tuple[list[str], list[str]]: @@ -1986,21 +2029,8 @@ def identify_potcar( for ref_psp in self._potcar_summary_stats[func].get(self.TITEL.replace(" ", ""), []): if self.VRHFIN.replace(" ", "") != ref_psp["VRHFIN"]: continue - - key_match = all( - set(ref_psp["keywords"][key]) == set(self._summary_stats["keywords"][key]) # type: ignore[index] - for key in check_modes - ) - - data_diff = [ - abs(ref_psp["stats"][key][stat] - self._summary_stats["stats"][key][stat]) # type: ignore[index] - for stat in ["MEAN", "ABSMEAN", "VAR", "MIN", "MAX"] - for key in check_modes - ] - - data_match = all(np.array(data_diff) < data_tol) - - if key_match and data_match: + + if self.compare_potcar_stats(ref_psp, self._summary_stats, tolerance=data_tol, check_potcar_fields=check_modes): identity["potcar_functionals"].append(func) identity["potcar_symbols"].append(ref_psp["symbol"]) @@ -2335,19 +2365,7 @@ def data_stats(data_list: Sequence) -> dict: data_match_tol = 1e-6 for ref_psp in possible_potcar_matches: - key_match = all( - set(ref_psp["keywords"][key]) == set(self._summary_stats["keywords"][key]) # type: ignore - for key in ["header", "data"] - ) - - data_diff = [ - abs(ref_psp["stats"][key][stat] - self._summary_stats["stats"][key][stat]) # type: ignore - for stat in ["MEAN", "ABSMEAN", "VAR", "MIN", "MAX"] - for key in ["header", "data"] - ] - data_match = all(np.array(data_diff) < data_match_tol) - - if key_match and data_match: + if self.compare_potcar_stats(ref_psp, self._summary_stats, tolerance=data_match_tol): return True return False @@ -2368,8 +2386,25 @@ def __repr__(self) -> str: symbol, functional = self.symbol, self.functional TITEL, VRHFIN, n_valence_elec = (self.keywords.get(key) for key in ("TITEL", "VRHFIN", "ZVAL")) return f"{cls_name}({symbol=}, {functional=}, {TITEL=}, {VRHFIN=}, {n_valence_elec=:.0f})" + + @property + def spec(self) -> dict: + """ + POTCAR spec used in vasprun.xml. - + Args: + filename : str or None + If a str, the name of a file to write the POTCAR spec to. + If None, no file is written. + Returns: + dict of POTCAR spec + """ + return { + "titel": self.TITEL, + "hash": self.md5_header_hash, + "summary_stats": self._summary_stats + } + def _gen_potcar_summary_stats( append: bool = False, vasp_psp_dir: str | None = None, summary_stats_filename: str | None = POTCAR_STATS_PATH ): @@ -2550,9 +2585,24 @@ def symbols(self, symbols): self.set_symbols(symbols, functional=self.functional) @property - def spec(self): - """Get the atomic symbols and hash of all the atoms in the POTCAR file.""" - return [{"symbol": psingle.symbol, "hash": psingle.md5_computed_file_hash} for psingle in self] + def spec(self) -> list[dict]: + """ + POTCAR spec for all POTCARs in this instance. + + Return: + list[dict], a list of PotcarSingle.spec dicts + """ + return [psingle.spec for psingle in self] + + def write_potcar_spec(self, filename : str = "POTCAR.spec.json.gz") -> None: + """ + Write POTCAR spec to file. + + Args: + filename : str = "POTCAR.spec.json.gz" + The name of a file to write the POTCAR spec to. + """ + dumpfn(self.spec, filename) def set_symbols( self, symbols: Sequence[str], functional: str | None = None, sym_potcar_map: dict[str, str] | None = None @@ -2577,6 +2627,44 @@ def set_symbols( else: self.extend(PotcarSingle.from_symbol_and_functional(el, functional) for el in symbols) + @classmethod + def from_spec(cls, potcar_spec : list[dict], functionals : list[str] | None = None) -> Potcar: + """ + Generate a POTCAR from a list of POTCAR spec dicts. + + If a set of POTCARs *for the same functional* cannot be found, raises a ValueError. + Args: + potcar_spec: list[dict] + List of POTCAR specs, from Potcar.spec or [PotcarSingle.spec] + functionals : list[str] or None (default) + If a list of strings, the functionals to restrict the search to. + + Returns: + Potcar, a POTCAR using a single functional that matches the input spec. + """ + + functionals = functionals or list(PotcarSingle._potcar_summary_stats) + for functional in functionals: + + potcar = Potcar() + matched = [False for _ in range(len(potcar_spec))] + for ispec, spec in enumerate(potcar_spec): + titel = spec.get("titel","") + titel_no_spc = titel.replace(" ","") + symbol = titel.split(" ")[1].strip() + + for stats in PotcarSingle._potcar_summary_stats[functional].get(titel_no_spc,[]): + + if PotcarSingle.compare_potcar_stats(spec["summary_stats"], stats): + potcar.append(PotcarSingle.from_symbol_and_functional(symbol=symbol, functional=functional)) + matched[ispec] = True + break + + if all(matched): + return potcar + + raise ValueError("Cannot match the give POTCAR spec to a set of POTCARs generated with the same functional.") + class UnknownPotcarWarning(UserWarning): """Warning raised when POTCAR hashes do not pass validation.""" diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 8c63b27c243..88052158825 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -1162,7 +1162,7 @@ def update_potcar_spec(self, path): """ if potcar := self.get_potcars(path): self.potcar_spec = [ - {"titel": sym, "hash": ps.md5_header_hash, "summary_stats": ps._summary_stats} + ps.spec for sym in self.potcar_symbols for ps in potcar if ps.symbol == sym.split()[1] @@ -5269,6 +5269,8 @@ class Vaspout(Vasprun): reported for each individual spin channel. Defaults to False, which computes the eigenvalue band properties independent of the spin orientation. If True, the calculation must be spin-polarized. + store_potcar : bool + Whether to store the full POTCAR data. """ def __init__( @@ -5279,10 +5281,12 @@ def __init__( parse_eigen: bool = True, parse_projected_eigen: bool = False, separate_spins: bool = False, + store_potcar : bool = True, ) -> None: self.filename = str(filename) self.occu_tol = occu_tol self.separate_spins = separate_spins + self.store_potcar = store_potcar self._parse(parse_dos, parse_eigen, parse_projected_eigen) @@ -5422,12 +5426,10 @@ def _parse_params(self, input_data: dict): self.initial_structure = self._parse_structure(input_data["poscar"]) self.atomic_symbols = self._parse_atominfo(self.initial_structure.composition) - self.potcar = Potcar.from_str(input_data["potcar"]["content"]) - self.potcar_symbols = [potcar.symbol for potcar in self.potcar] - self.potcar_spec = [ - {"titel": potcar.symbol, "hash": potcar.md5_header_hash, "summary_stats": potcar._summary_stats} - for potcar in self.potcar - ] + calc_potcar = Potcar.from_str(input_data["potcar"]["content"]) + self.potcar = calc_potcar if self.store_potcar else None + self.potcar_symbols = [potcar.symbol for potcar in calc_potcar] + self.potcar_spec = calc_potcar.spec # TODO: do we want POSCAR stored? self.poscar = Poscar( diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index 579059782cc..0bb110c2293 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1194,6 +1194,15 @@ def test_copy(self): assert psingle == self.psingle_Mn_pv assert psingle is not self.psingle_Mn_pv + def test_spec(self): + for psingle in [self.psingle_Fe, self.psingle_Fe_54, self.psingle_Mn_pv]: + expected_spec = { + "titel": psingle.TITEL, + "hash": psingle.md5_header_hash, + "summary_stats": psingle._summary_stats + } + assert expected_spec == psingle.spec + class TestPotcar(PymatgenTest): def setUp(self): @@ -1257,6 +1266,17 @@ def test_set_symbol(self): def test_pickle(self): pickle.dumps(self.potcar) + def test_from_spec(self): + orig_potcar = Potcar(symbols=["Fe","P","O"],functional="PBE") + new_potcar = Potcar.from_spec(orig_potcar.spec) + assert str(new_potcar) == str(orig_potcar) + assert all( + [ + PotcarSingle.compare_potcar_stats(p._summary_stats, orig_potcar[ip]._summary_stats) + ] for ip, p in enumerate(new_potcar) + if p.TITEL == orig_potcar[ip].TITEL + ) + # def tearDown(self): # SETTINGS["PMG_DEFAULT_FUNCTIONAL"] = "PBE" From 31ba29665691f53b5a6d3a5e8bcc365804e40ebe Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 21 Mar 2024 00:30:35 +0000 Subject: [PATCH 03/22] pre-commit auto-fixes --- pymatgen/io/vasp/inputs.py | 51 ++++++++++++++++-------------------- pymatgen/io/vasp/outputs.py | 9 ++----- tests/io/vasp/test_inputs.py | 9 +++---- 3 files changed, 29 insertions(+), 40 deletions(-) diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py index 6271ae6e2b7..d3ae4679a0d 100644 --- a/pymatgen/io/vasp/inputs.py +++ b/pymatgen/io/vasp/inputs.py @@ -1956,12 +1956,12 @@ def verify_potcar(self) -> tuple[bool, bool]: def compare_potcar_stats( potcar_stats_1: dict, potcar_stats_2: dict, - tolerance : float = 1.e-6, - check_potcar_fields : Sequence[str] = ["header", "data"] + tolerance: float = 1.0e-6, + check_potcar_fields: Sequence[str] = ["header", "data"], ) -> bool: """ Compare PotcarSingle._summary_stats to assess if they are the same within a tolerance. - + Args: potcar_stats_1 : dict Dict of potcar summary stats from the first PotcarSingle, from the PotcarSingle._summary stats attr @@ -1977,16 +1977,15 @@ def compare_potcar_stats( Whether the POTCARs are identical according to their summary stats. """ - key_match = all( - set(potcar_stats_1["keywords"].get(key)) == set(potcar_stats_2["keywords"].get(key)) # type: ignore + set(potcar_stats_1["keywords"].get(key)) == set(potcar_stats_2["keywords"].get(key)) # type: ignore for key in check_potcar_fields ) data_match = False if key_match: data_diff = [ - abs(potcar_stats_1["stats"].get(key, {}).get(stat) - potcar_stats_2["stats"].get(key, {}).get(stat)) # type: ignore + abs(potcar_stats_1["stats"].get(key, {}).get(stat) - potcar_stats_2["stats"].get(key, {}).get(stat)) # type: ignore for stat in ["MEAN", "ABSMEAN", "VAR", "MIN", "MAX"] for key in check_potcar_fields ] @@ -1994,7 +1993,6 @@ def compare_potcar_stats( return key_match and data_match - def identify_potcar( self, mode: Literal["data", "file"] = "data", data_tol: float = 1e-6 ) -> tuple[list[str], list[str]]: @@ -2029,8 +2027,10 @@ def identify_potcar( for ref_psp in self._potcar_summary_stats[func].get(self.TITEL.replace(" ", ""), []): if self.VRHFIN.replace(" ", "") != ref_psp["VRHFIN"]: continue - - if self.compare_potcar_stats(ref_psp, self._summary_stats, tolerance=data_tol, check_potcar_fields=check_modes): + + if self.compare_potcar_stats( + ref_psp, self._summary_stats, tolerance=data_tol, check_potcar_fields=check_modes + ): identity["potcar_functionals"].append(func) identity["potcar_symbols"].append(ref_psp["symbol"]) @@ -2386,7 +2386,7 @@ def __repr__(self) -> str: symbol, functional = self.symbol, self.functional TITEL, VRHFIN, n_valence_elec = (self.keywords.get(key) for key in ("TITEL", "VRHFIN", "ZVAL")) return f"{cls_name}({symbol=}, {functional=}, {TITEL=}, {VRHFIN=}, {n_valence_elec=:.0f})" - + @property def spec(self) -> dict: """ @@ -2399,12 +2399,9 @@ def spec(self) -> dict: Returns: dict of POTCAR spec """ - return { - "titel": self.TITEL, - "hash": self.md5_header_hash, - "summary_stats": self._summary_stats - } - + return {"titel": self.TITEL, "hash": self.md5_header_hash, "summary_stats": self._summary_stats} + + def _gen_potcar_summary_stats( append: bool = False, vasp_psp_dir: str | None = None, summary_stats_filename: str | None = POTCAR_STATS_PATH ): @@ -2594,7 +2591,7 @@ def spec(self) -> list[dict]: """ return [psingle.spec for psingle in self] - def write_potcar_spec(self, filename : str = "POTCAR.spec.json.gz") -> None: + def write_potcar_spec(self, filename: str = "POTCAR.spec.json.gz") -> None: """ Write POTCAR spec to file. @@ -2628,7 +2625,7 @@ def set_symbols( self.extend(PotcarSingle.from_symbol_and_functional(el, functional) for el in symbols) @classmethod - def from_spec(cls, potcar_spec : list[dict], functionals : list[str] | None = None) -> Potcar: + def from_spec(cls, potcar_spec: list[dict], functionals: list[str] | None = None) -> Potcar: """ Generate a POTCAR from a list of POTCAR spec dicts. @@ -2638,31 +2635,29 @@ def from_spec(cls, potcar_spec : list[dict], functionals : list[str] | None = No List of POTCAR specs, from Potcar.spec or [PotcarSingle.spec] functionals : list[str] or None (default) If a list of strings, the functionals to restrict the search to. - + Returns: Potcar, a POTCAR using a single functional that matches the input spec. """ - + functionals = functionals or list(PotcarSingle._potcar_summary_stats) for functional in functionals: - potcar = Potcar() matched = [False for _ in range(len(potcar_spec))] for ispec, spec in enumerate(potcar_spec): - titel = spec.get("titel","") - titel_no_spc = titel.replace(" ","") + titel = spec.get("titel", "") + titel_no_spc = titel.replace(" ", "") symbol = titel.split(" ")[1].strip() - - for stats in PotcarSingle._potcar_summary_stats[functional].get(titel_no_spc,[]): - + + for stats in PotcarSingle._potcar_summary_stats[functional].get(titel_no_spc, []): if PotcarSingle.compare_potcar_stats(spec["summary_stats"], stats): potcar.append(PotcarSingle.from_symbol_and_functional(symbol=symbol, functional=functional)) matched[ispec] = True break - + if all(matched): return potcar - + raise ValueError("Cannot match the give POTCAR spec to a set of POTCARs generated with the same functional.") diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 88052158825..5356d8adac8 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -1161,12 +1161,7 @@ def update_potcar_spec(self, path): Potcar spec from path. """ if potcar := self.get_potcars(path): - self.potcar_spec = [ - ps.spec - for sym in self.potcar_symbols - for ps in potcar - if ps.symbol == sym.split()[1] - ] + self.potcar_spec = [ps.spec for sym in self.potcar_symbols for ps in potcar if ps.symbol == sym.split()[1]] def update_charge_from_potcar(self, path): """ @@ -5281,7 +5276,7 @@ def __init__( parse_eigen: bool = True, parse_projected_eigen: bool = False, separate_spins: bool = False, - store_potcar : bool = True, + store_potcar: bool = True, ) -> None: self.filename = str(filename) self.occu_tol = occu_tol diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index 0bb110c2293..4802acd6131 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1199,7 +1199,7 @@ def test_spec(self): expected_spec = { "titel": psingle.TITEL, "hash": psingle.md5_header_hash, - "summary_stats": psingle._summary_stats + "summary_stats": psingle._summary_stats, } assert expected_spec == psingle.spec @@ -1267,13 +1267,12 @@ def test_pickle(self): pickle.dumps(self.potcar) def test_from_spec(self): - orig_potcar = Potcar(symbols=["Fe","P","O"],functional="PBE") + orig_potcar = Potcar(symbols=["Fe", "P", "O"], functional="PBE") new_potcar = Potcar.from_spec(orig_potcar.spec) assert str(new_potcar) == str(orig_potcar) assert all( - [ - PotcarSingle.compare_potcar_stats(p._summary_stats, orig_potcar[ip]._summary_stats) - ] for ip, p in enumerate(new_potcar) + [PotcarSingle.compare_potcar_stats(p._summary_stats, orig_potcar[ip]._summary_stats)] + for ip, p in enumerate(new_potcar) if p.TITEL == orig_potcar[ip].TITEL ) From 4b792ff75b862a5d93df41d7301998f4fdf8bf7f Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 21 Mar 2024 11:07:05 -0700 Subject: [PATCH 04/22] fix failing lobster tests --- pymatgen/io/vasp/inputs.py | 32 +++++++++++++++------ pymatgen/io/vasp/outputs.py | 55 ++++++++++++++++++++++++++++++++++-- tests/io/vasp/test_inputs.py | 3 +- 3 files changed, 78 insertions(+), 12 deletions(-) diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py index d3ae4679a0d..ff78d8b4eef 100644 --- a/pymatgen/io/vasp/inputs.py +++ b/pymatgen/io/vasp/inputs.py @@ -2387,19 +2387,29 @@ def __repr__(self) -> str: TITEL, VRHFIN, n_valence_elec = (self.keywords.get(key) for key in ("TITEL", "VRHFIN", "ZVAL")) return f"{cls_name}({symbol=}, {functional=}, {TITEL=}, {VRHFIN=}, {n_valence_elec=:.0f})" - @property - def spec(self) -> dict: + def spec(self, extra_spec : Sequence[str] | None = None) -> dict[str,Any]: """ POTCAR spec used in vasprun.xml. Args: - filename : str or None - If a str, the name of a file to write the POTCAR spec to. - If None, no file is written. + extra_spec : Sequence[str] or None (default) + A list of extra POTCAR fields to include in the spec. + If None, defaults to ["symbol"] (needed for compatibility with LOBSTER). Returns: dict of POTCAR spec """ - return {"titel": self.TITEL, "hash": self.md5_header_hash, "summary_stats": self._summary_stats} + if extra_spec is None: + extra_spec = ["symbol"] + spec = {"titel": self.TITEL, "hash": self.md5_header_hash, "summary_stats": self._summary_stats} + for attr in extra_spec: + if hasattr(self,attr): + try: + # Float attributes are accessed via __getattr__ + spec[attr] = self.__getattr__(attr) + except AttributeError: + # other attributes are accessed via __getattribute__ + spec[attr] = self.__getattribute__(attr) + return spec def _gen_potcar_summary_stats( @@ -2581,15 +2591,19 @@ def symbols(self): def symbols(self, symbols): self.set_symbols(symbols, functional=self.functional) - @property - def spec(self) -> list[dict]: + def spec(self, extra_spec : Sequence[str] | None = None) -> list[dict]: """ POTCAR spec for all POTCARs in this instance. + Args: + extra_spec : Sequence[str] or None (default) + A list of extra POTCAR fields to include in the spec. + If None, defaults to ["symbol"] (needed for compatibility with LOBSTER). + Return: list[dict], a list of PotcarSingle.spec dicts """ - return [psingle.spec for psingle in self] + return [psingle.spec(extra_spec=extra_spec) for psingle in self] def write_potcar_spec(self, filename: str = "POTCAR.spec.json.gz") -> None: """ diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 5356d8adac8..4af9498bd3f 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -1159,9 +1159,12 @@ def update_potcar_spec(self, path): Returns: Potcar spec from path. + + Note that the vasprun.xml spec typically hasn't included the POTCAR symbols, + since these are derived from the TITEL. """ if potcar := self.get_potcars(path): - self.potcar_spec = [ps.spec for sym in self.potcar_symbols for ps in potcar if ps.symbol == sym.split()[1]] + self.potcar_spec = [ps.spec(extra_spec=[]) for sym in self.potcar_symbols for ps in potcar if ps.symbol == sym.split()[1]] def update_charge_from_potcar(self, path): """ @@ -5424,7 +5427,11 @@ def _parse_params(self, input_data: dict): calc_potcar = Potcar.from_str(input_data["potcar"]["content"]) self.potcar = calc_potcar if self.store_potcar else None self.potcar_symbols = [potcar.symbol for potcar in calc_potcar] - self.potcar_spec = calc_potcar.spec + + # For parity with vasprun.xml, we do not store the POTCAR symbols in + # the vaspout.h5 POTCAR spec. These are derived from the TITEL fields + # and are thus redundant. + self.potcar_spec = calc_potcar.spec(extra_spec=[]) # TODO: do we want POSCAR stored? self.poscar = Poscar( @@ -5513,3 +5520,47 @@ def _parse_eigen(eigenvalues_complete: dict): def final_energy(self): """Final energy from vaspout.""" return self.ionic_steps[-1]["e_0_energy"] + + def remove_potcar_and_write_file(self, filename : str | None = None) -> None: + """ + Utility function to replace the full POTCAR with its spec, and write a vaspout.h5. + + This is needed for applications where one might upload VASP output + to a public database. Since the vaspout.h5 includes the full POTCAR, it's necessary + to replace it here with just the spec. + + Args: + filename : str or None (default) + Name of the output file. If None, defaults to self.filename (in-place modification). + """ + from shutil import copyfile + + def recursive_as_dict(obj): + if hasattr(obj,"items"): + return {k: recursive_as_dict(v) for k,v in obj.items()} + return self._parse_hdf5_value(obj) + + def recursive_to_dataset(h5_obj, obj): + if hasattr(obj,"items"): + for k, v in obj.items(): + h5_obj.create_group(k) + recursive_to_dataset(h5_obj[k],v) + + data = np.array(obj) + if "U" in str(data.dtype): + data = data.astype(f"S{len(obj)}") + h5_obj = data + + filename = filename or self.filename + + if filename != self.filename: + # For non-in-place modifications, first copy the file over + copyfile(self.filename, filename) + + with zopen(filename, "rb") as vout_file, h5py.File(vout_file, "r") as h5_file: + hdf5_data = recursive_as_dict(h5_file) + hdf5_data["input"]["potcar"]["content"] = self.potcar_spec + + with zopen(filename,"wb") as vout_file: + with h5py.File(vout_file, "w") as h5_file: + recursive_to_dataset(h5_file, hdf5_data) \ No newline at end of file diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index 4802acd6131..a04e3c23bdc 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1200,8 +1200,9 @@ def test_spec(self): "titel": psingle.TITEL, "hash": psingle.md5_header_hash, "summary_stats": psingle._summary_stats, + "symbol": psingle.symbol } - assert expected_spec == psingle.spec + assert expected_spec == psingle.spec() class TestPotcar(PymatgenTest): From c1fde3c672030e867522ef557026beb38d2d3655 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 21 Mar 2024 18:08:27 +0000 Subject: [PATCH 05/22] pre-commit auto-fixes --- pymatgen/io/vasp/inputs.py | 6 +++--- pymatgen/io/vasp/outputs.py | 29 +++++++++++++++-------------- tests/io/vasp/test_inputs.py | 2 +- 3 files changed, 19 insertions(+), 18 deletions(-) diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py index ff78d8b4eef..bc68e8949ad 100644 --- a/pymatgen/io/vasp/inputs.py +++ b/pymatgen/io/vasp/inputs.py @@ -2387,7 +2387,7 @@ def __repr__(self) -> str: TITEL, VRHFIN, n_valence_elec = (self.keywords.get(key) for key in ("TITEL", "VRHFIN", "ZVAL")) return f"{cls_name}({symbol=}, {functional=}, {TITEL=}, {VRHFIN=}, {n_valence_elec=:.0f})" - def spec(self, extra_spec : Sequence[str] | None = None) -> dict[str,Any]: + def spec(self, extra_spec: Sequence[str] | None = None) -> dict[str, Any]: """ POTCAR spec used in vasprun.xml. @@ -2402,7 +2402,7 @@ def spec(self, extra_spec : Sequence[str] | None = None) -> dict[str,Any]: extra_spec = ["symbol"] spec = {"titel": self.TITEL, "hash": self.md5_header_hash, "summary_stats": self._summary_stats} for attr in extra_spec: - if hasattr(self,attr): + if hasattr(self, attr): try: # Float attributes are accessed via __getattr__ spec[attr] = self.__getattr__(attr) @@ -2591,7 +2591,7 @@ def symbols(self): def symbols(self, symbols): self.set_symbols(symbols, functional=self.functional) - def spec(self, extra_spec : Sequence[str] | None = None) -> list[dict]: + def spec(self, extra_spec: Sequence[str] | None = None) -> list[dict]: """ POTCAR spec for all POTCARs in this instance. diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 4af9498bd3f..50cb6d96a6f 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -1164,7 +1164,9 @@ def update_potcar_spec(self, path): since these are derived from the TITEL. """ if potcar := self.get_potcars(path): - self.potcar_spec = [ps.spec(extra_spec=[]) for sym in self.potcar_symbols for ps in potcar if ps.symbol == sym.split()[1]] + self.potcar_spec = [ + ps.spec(extra_spec=[]) for sym in self.potcar_symbols for ps in potcar if ps.symbol == sym.split()[1] + ] def update_charge_from_potcar(self, path): """ @@ -5521,7 +5523,7 @@ def final_energy(self): """Final energy from vaspout.""" return self.ionic_steps[-1]["e_0_energy"] - def remove_potcar_and_write_file(self, filename : str | None = None) -> None: + def remove_potcar_and_write_file(self, filename: str | None = None) -> None: """ Utility function to replace the full POTCAR with its spec, and write a vaspout.h5. @@ -5529,38 +5531,37 @@ def remove_potcar_and_write_file(self, filename : str | None = None) -> None: to a public database. Since the vaspout.h5 includes the full POTCAR, it's necessary to replace it here with just the spec. - Args: + Args: filename : str or None (default) Name of the output file. If None, defaults to self.filename (in-place modification). """ from shutil import copyfile def recursive_as_dict(obj): - if hasattr(obj,"items"): - return {k: recursive_as_dict(v) for k,v in obj.items()} + if hasattr(obj, "items"): + return {k: recursive_as_dict(v) for k, v in obj.items()} return self._parse_hdf5_value(obj) - + def recursive_to_dataset(h5_obj, obj): - if hasattr(obj,"items"): + if hasattr(obj, "items"): for k, v in obj.items(): h5_obj.create_group(k) - recursive_to_dataset(h5_obj[k],v) - + recursive_to_dataset(h5_obj[k], v) + data = np.array(obj) if "U" in str(data.dtype): data = data.astype(f"S{len(obj)}") h5_obj = data - + filename = filename or self.filename if filename != self.filename: # For non-in-place modifications, first copy the file over copyfile(self.filename, filename) - with zopen(filename, "rb") as vout_file, h5py.File(vout_file, "r") as h5_file: + with zopen(filename, "rb") as vout_file, h5py.File(vout_file, "r") as h5_file: hdf5_data = recursive_as_dict(h5_file) hdf5_data["input"]["potcar"]["content"] = self.potcar_spec - with zopen(filename,"wb") as vout_file: - with h5py.File(vout_file, "w") as h5_file: - recursive_to_dataset(h5_file, hdf5_data) \ No newline at end of file + with zopen(filename, "wb") as vout_file, h5py.File(vout_file, "w") as h5_file: + recursive_to_dataset(h5_file, hdf5_data) diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index a04e3c23bdc..2033d269f10 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1200,7 +1200,7 @@ def test_spec(self): "titel": psingle.TITEL, "hash": psingle.md5_header_hash, "summary_stats": psingle._summary_stats, - "symbol": psingle.symbol + "symbol": psingle.symbol, } assert expected_spec == psingle.spec() From 99dfb9ae5a9dc949df238caa88d34fb10a4d99ec Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 22 Mar 2024 16:03:58 +0000 Subject: [PATCH 06/22] pre-commit auto-fixes --- pymatgen/io/vasp/inputs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py index d06febe86a0..95d160975f8 100644 --- a/pymatgen/io/vasp/inputs.py +++ b/pymatgen/io/vasp/inputs.py @@ -2542,7 +2542,7 @@ def from_dict(cls, d) -> Self: def from_str(cls, data: str): """ Read Potcar from a string. - + :param data: Potcar as a string. Returns: From e1077401fb0bd41fd63fec210608c771d55f06c1 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 22 Mar 2024 11:06:57 -0700 Subject: [PATCH 07/22] Add Vaspout tests, fix method --- dev_scripts/potcar_scrambler.py | 20 +++- pymatgen/io/vasp/inputs.py | 9 +- pymatgen/io/vasp/outputs.py | 108 +++++++++++++----- .../vaspout.line_mode_band_structure.h5.gz | Bin 0 -> 748053 bytes tests/io/vasp/test_inputs.py | 2 +- tests/io/vasp/test_outputs.py | 65 +++++++++++ 6 files changed, 171 insertions(+), 33 deletions(-) create mode 100644 tests/files/vasp/outputs/vaspout.line_mode_band_structure.h5.gz diff --git a/dev_scripts/potcar_scrambler.py b/dev_scripts/potcar_scrambler.py index fe6d659cf94..cdba05a2fd4 100644 --- a/dev_scripts/potcar_scrambler.py +++ b/dev_scripts/potcar_scrambler.py @@ -23,7 +23,7 @@ class PotcarScrambler: Used to generate copyright-compliant POTCARs for PMG tests. - In case of questions, contact Aaron Kaplan . + In case of questions, contact Aaron Kaplan . Recommended use: PotcarScrambler.from_file( @@ -198,3 +198,21 @@ def potcar_cleanser(): if __name__ == "__main__": potcar_cleanser() # generate_fake_potcar_libraries() + + """ + Note that vaspout.h5 files also contain full POTCARs. While the + Vaspout class in `pymatgen.io.vasp.outputs` contains a method to + replace the POTCAR with its spec (`remove_potcar_and_write_file`), + for test purposes, its often useful to have a fake POTCAR in place + of the real one. + + To use the scrambler on a vaspout.h5: + ``` + vout = Vaspout("< path to vaspout.h5>") + scrambled = PotcarScrambler(vout.potcar) + vout.remove_potcar_and_write_file( + filename = "< path to output vaspout.h5>", + fake_potcar_str = scrambled.scrambled_potcars_str + ) + ``` + """ \ No newline at end of file diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py index 95d160975f8..4206bbaedb5 100644 --- a/pymatgen/io/vasp/inputs.py +++ b/pymatgen/io/vasp/inputs.py @@ -2399,12 +2399,12 @@ def spec(self, extra_spec: Sequence[str] | None = None) -> dict[str, Any]: Args: extra_spec : Sequence[str] or None (default) A list of extra POTCAR fields to include in the spec. - If None, defaults to ["symbol"] (needed for compatibility with LOBSTER). + If None, defaults to no extra spec. Returns: dict of POTCAR spec """ if extra_spec is None: - extra_spec = ["symbol"] + extra_spec = [] spec = {"titel": self.TITEL, "hash": self.md5_header_hash, "summary_stats": self._summary_stats} for attr in extra_spec: if hasattr(self, attr): @@ -2597,7 +2597,8 @@ def symbols(self): def symbols(self, symbols): self.set_symbols(symbols, functional=self.functional) - def spec(self, extra_spec: Sequence[str] | None = None) -> list[dict]: + @property + def spec(self) -> list[dict]: """ POTCAR spec for all POTCARs in this instance. @@ -2609,7 +2610,7 @@ def spec(self, extra_spec: Sequence[str] | None = None) -> list[dict]: Return: list[dict], a list of PotcarSingle.spec dicts """ - return [psingle.spec(extra_spec=extra_spec) for psingle in self] + return [psingle.spec(extra_spec=["symbol"]) for psingle in self] def write_potcar_spec(self, filename: str = "POTCAR.spec.json.gz") -> None: """ diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 376f67c7ed5..4aa3d368775 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -5333,6 +5333,8 @@ def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool if parse_eigen: self.eigenvalues = self._parse_eigen(data["results"]["electron_eigenvalues"]) + self.projected_eigenvalues = None + self.projected_magnetisation = None if parse_projected_eigen: # TODO: are these contained in vaspout.h5? self.projected_eigenvalues = None @@ -5423,14 +5425,27 @@ def _parse_params(self, input_data: dict): self.initial_structure = self._parse_structure(input_data["poscar"]) self.atomic_symbols = self._parse_atominfo(self.initial_structure.composition) - calc_potcar = Potcar.from_str(input_data["potcar"]["content"]) - self.potcar = calc_potcar if self.store_potcar else None - self.potcar_symbols = [potcar.symbol for potcar in calc_potcar] - - # For parity with vasprun.xml, we do not store the POTCAR symbols in - # the vaspout.h5 POTCAR spec. These are derived from the TITEL fields - # and are thus redundant. - self.potcar_spec = calc_potcar.spec(extra_spec=[]) + self.potcar = None + self.potcar_symbols = [] + self.potcar_spec = [] + if input_data["potcar"].get("content"): + # Unmodified vaspout.h5 with full POTCAR + calc_potcar = Potcar.from_str(input_data["potcar"]["content"]) + self.potcar = calc_potcar if self.store_potcar else None + # The `potcar_symbols` attr is extraordinarily confusingly + # named, these are really TITELs + self.potcar_symbols = [potcar.TITEL for potcar in calc_potcar] + + # For parity with vasprun.xml, we do not store the POTCAR symbols in + # the vaspout.h5 POTCAR spec. These are derived from the TITEL fields + # and are thus redundant. + self.potcar_spec = [p.spec(extra_spec=[]) for p in calc_potcar] + + elif input_data["potcar"].get("spec"): + # modified vaspout.h5 with only POTCAR spec + import json + self.potcar_spec = json.loads(input_data["potcar"]["spec"]) + self.potcar_symbols = [spec["titel"] for spec in self.potcar_spec] # TODO: do we want POSCAR stored? self.poscar = Poscar( @@ -5472,6 +5487,9 @@ def _get_ionic_steps(self, ion_dynamics) -> None: coords=ion_dynamics["position_ions"][istep], coords_are_cartesian=False, # TODO check this is always False ), + # Placeholder - there's currently no info about electronic steps + # in vaspout.h5 + "electronic_steps": [] } self.ionic_steps += [step] @@ -5520,7 +5538,11 @@ def final_energy(self): """Final energy from vaspout.""" return self.ionic_steps[-1]["e_0_energy"] - def remove_potcar_and_write_file(self, filename: str | None = None) -> None: + def remove_potcar_and_write_file( + self, + filename: str | None = None, + fake_potcar_str : str | None = None + ) -> None: """ Utility function to replace the full POTCAR with its spec, and write a vaspout.h5. @@ -5531,34 +5553,66 @@ def remove_potcar_and_write_file(self, filename: str | None = None) -> None: Args: filename : str or None (default) Name of the output file. If None, defaults to self.filename (in-place modification). + fake_potcar_str : str or None (default) + If a str, a POTCAR represented as a str. Used in the context of tests to replace + a POTCAR with a scrambled/fake POTCAR. If None, the Vaspout.potcar Field + ("/input/potcar/content" field of vaspout.h5) is removed. """ - from shutil import copyfile + import json def recursive_as_dict(obj): if hasattr(obj, "items"): return {k: recursive_as_dict(v) for k, v in obj.items()} return self._parse_hdf5_value(obj) - def recursive_to_dataset(h5_obj, obj): + def recursive_to_dataset(h5_obj, level, obj): + if hasattr(obj, "items"): + if level != "/": + h5_obj.create_group(level) for k, v in obj.items(): - h5_obj.create_group(k) - recursive_to_dataset(h5_obj[k], v) - - data = np.array(obj) - if "U" in str(data.dtype): - data = data.astype(f"S{len(obj)}") - h5_obj = data + recursive_to_dataset(h5_obj[level], k, v) + else: + if isinstance(obj,str): + obj = obj.encode() + data = np.array(obj) + if "U" in str(data.dtype): + data = data.astype("S") + h5_obj.create_dataset(level, data=data) filename = filename or self.filename - - if filename != self.filename: - # For non-in-place modifications, first copy the file over - copyfile(self.filename, filename) - - with zopen(filename, "rb") as vout_file, h5py.File(vout_file, "r") as h5_file: + fname_prefix, fname_ext = os.path.splitext(filename) + + # determine if output file is to be compressed + fname_ext = fname_ext.upper() + compressor = None + if fname_ext == ".BZ2": + compressor = "bzip" + elif fname_ext in (".GZ", ".Z"): + compressor = "gzip" + elif fname_ext in (".XZ", ".LZMA"): + compressor = "lzma" + + with zopen(self.filename, "rb") as vout_file, h5py.File(vout_file, "r") as h5_file: hdf5_data = recursive_as_dict(h5_file) - hdf5_data["input"]["potcar"]["content"] = self.potcar_spec - with zopen(filename, "wb") as vout_file, h5py.File(vout_file, "w") as h5_file: - recursive_to_dataset(h5_file, hdf5_data) + if fake_potcar_str: + hdf5_data["input"]["potcar"]["content"] = fake_potcar_str + potcar_spec = [psingle.spec() for psingle in Potcar.from_str(fake_potcar_str)] + else: + del hdf5_data["input"]["potcar"]["content"] + potcar_spec = self.potcar_spec + + # rather than define custom HDF5 hierarchy for POTCAR spec, just dump JSONable dict to str + hdf5_data["input"]["potcar"]["spec"] = json.dumps(potcar_spec) + + # if file is to be compressed, first write uncompressed file + with h5py.File(fname_prefix if compressor else filename, "w") as h5_file: + recursive_to_dataset(h5_file, "/", hdf5_data) + + # now compress the file + if compressor: + if os.path.isfile(filename): + warnings.warn(f"File {filename} already exists, skipping compression.") + else: + os.system(f"{compressor} {fname_prefix}") diff --git a/tests/files/vasp/outputs/vaspout.line_mode_band_structure.h5.gz b/tests/files/vasp/outputs/vaspout.line_mode_band_structure.h5.gz new file mode 100644 index 0000000000000000000000000000000000000000..9722b298e9fea379afb7468b0ce6e57c04cb19c1 GIT binary patch literal 748053 zcmV)=K!m>^iwFp!z5QhX19o9^aBp>VE^KLTWnXP?WMyAsVQyq!b98cbV{~iCKKfHI$XU`na@3og-?uzt#^QXo8*9^LRBKrNrXUB2- za|QKiRXd z|1V!VIq>a+z<+;y{?`92j#r|yzgXh^i@xaS^Zv)X$M1a6<-Z$p;L{J}z>7X>cb#}0 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z37jby{~>A_3KXNa}Ye&8bQM+E(PuaX?SnIZ){s~8ZLGxO@GOYhb}2ef$0ZA;F#1S zr*|X?o@pW1f3h^m`Qo z`c}SBQ~7|ztwxG0x{V+_ySyXEoCa3KPhcEY{BACBPA~6e0 zf-Lqbi`8;pkoQV?a*96+o|dvZu@s&J6BbXR;ofT4s_?SNF3*QJ7Rx^T|F4N2;#ecx z!Aj*l4+{MD`p@zIJ%)n||3*yuU#^t>-z59zn3kHl9KoL_*56E^faV|8r~b=F75?LT ye;?QRMgO?o{}v 0.999 else: assert np.linalg.norm([r, i]) < 0.001 + +class TestVasprun(PymatgenTest): + + def setUp(self): + self.vaspout = Vaspout( + f"{VASP_OUT_DIR}/vaspout.line_mode_band_structure.h5.gz" + ) + + def test_parse(self): + from pymatgen.io.vasp.inputs import Incar + + assert self.vaspout.final_energy == approx(-8.953035077096956) + assert self.vaspout.kpoints.num_kpts == 163 + assert all(not attr for attr in [self.vaspout.is_spin, self.vaspout.is_hubbard]) + + input_docs = [ + (self.vaspout.incar, Incar), + (self.vaspout.kpoints, Kpoints), + (self.vaspout.potcar, Potcar) + ] + assert all(isinstance(*doc) for doc in input_docs) + + assert len(self.vaspout.ionic_steps) == 1 + + # double check that these POTCARs have been scrambled + assert all("FAKE" in psingle.data for psingle in self.vaspout.potcar) + + def test_as_dict(self): + + vout_dict = self.vaspout.as_dict() + assert isinstance(vout_dict,dict) + assert all( + key in vout_dict for key in [ + "vasp_version", + "has_vasp_completed", + "nsites", + "unit_cell_formula", + "reduced_cell_formula", + "pretty_formula", + "is_hubbard", + "hubbards", + "elements", + "nelements", + "run_type", + "input", + "output" + ] + ) + + def test_remove_potcar(self): + + new_vaspout_file = f"{self.tmp_path}/vaspout.h5.gz" + self.vaspout.remove_potcar_and_write_file( + filename = new_vaspout_file + ) + cleansed_vout = Vaspout(new_vaspout_file) + + cleansed_vout_d = cleansed_vout.as_dict() + assert all( + cleansed_vout_d[k] == v + for k, v in self.vaspout.as_dict().items() + if k != "potcar" + ) + assert cleansed_vout.potcar is None From 6a60d61eace2e35b623544afa72a408b906c5f5d Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 22 Mar 2024 11:08:07 -0700 Subject: [PATCH 08/22] pre-commit and fix test names --- dev_scripts/potcar_scrambler.py | 4 ++-- pymatgen/io/vasp/outputs.py | 18 ++++++--------- tests/io/vasp/test_outputs.py | 41 +++++++++++---------------------- 3 files changed, 23 insertions(+), 40 deletions(-) diff --git a/dev_scripts/potcar_scrambler.py b/dev_scripts/potcar_scrambler.py index cdba05a2fd4..483a4bd987c 100644 --- a/dev_scripts/potcar_scrambler.py +++ b/dev_scripts/potcar_scrambler.py @@ -205,7 +205,7 @@ def potcar_cleanser(): replace the POTCAR with its spec (`remove_potcar_and_write_file`), for test purposes, its often useful to have a fake POTCAR in place of the real one. - + To use the scrambler on a vaspout.h5: ``` vout = Vaspout("< path to vaspout.h5>") @@ -215,4 +215,4 @@ def potcar_cleanser(): fake_potcar_str = scrambled.scrambled_potcars_str ) ``` - """ \ No newline at end of file + """ diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 4aa3d368775..9a53e666e9d 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -5432,7 +5432,7 @@ def _parse_params(self, input_data: dict): # Unmodified vaspout.h5 with full POTCAR calc_potcar = Potcar.from_str(input_data["potcar"]["content"]) self.potcar = calc_potcar if self.store_potcar else None - # The `potcar_symbols` attr is extraordinarily confusingly + # The `potcar_symbols` attr is extraordinarily confusingly # named, these are really TITELs self.potcar_symbols = [potcar.TITEL for potcar in calc_potcar] @@ -5444,8 +5444,9 @@ def _parse_params(self, input_data: dict): elif input_data["potcar"].get("spec"): # modified vaspout.h5 with only POTCAR spec import json + self.potcar_spec = json.loads(input_data["potcar"]["spec"]) - self.potcar_symbols = [spec["titel"] for spec in self.potcar_spec] + self.potcar_symbols = [spec["titel"] for spec in self.potcar_spec] # TODO: do we want POSCAR stored? self.poscar = Poscar( @@ -5489,7 +5490,7 @@ def _get_ionic_steps(self, ion_dynamics) -> None: ), # Placeholder - there's currently no info about electronic steps # in vaspout.h5 - "electronic_steps": [] + "electronic_steps": [], } self.ionic_steps += [step] @@ -5538,11 +5539,7 @@ def final_energy(self): """Final energy from vaspout.""" return self.ionic_steps[-1]["e_0_energy"] - def remove_potcar_and_write_file( - self, - filename: str | None = None, - fake_potcar_str : str | None = None - ) -> None: + def remove_potcar_and_write_file(self, filename: str | None = None, fake_potcar_str: str | None = None) -> None: """ Utility function to replace the full POTCAR with its spec, and write a vaspout.h5. @@ -5566,14 +5563,13 @@ def recursive_as_dict(obj): return self._parse_hdf5_value(obj) def recursive_to_dataset(h5_obj, level, obj): - if hasattr(obj, "items"): if level != "/": h5_obj.create_group(level) for k, v in obj.items(): recursive_to_dataset(h5_obj[level], k, v) else: - if isinstance(obj,str): + if isinstance(obj, str): obj = obj.encode() data = np.array(obj) if "U" in str(data.dtype): @@ -5609,7 +5605,7 @@ def recursive_to_dataset(h5_obj, level, obj): # if file is to be compressed, first write uncompressed file with h5py.File(fname_prefix if compressor else filename, "w") as h5_file: recursive_to_dataset(h5_file, "/", hdf5_data) - + # now compress the file if compressor: if os.path.isfile(filename): diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py index 7901a16e93c..c9419c52ae4 100644 --- a/tests/io/vasp/test_outputs.py +++ b/tests/io/vasp/test_outputs.py @@ -34,9 +34,9 @@ Outcar, Procar, UnconvergedVASPWarning, + Vaspout, VaspParseError, Vasprun, - Vaspout, Wavecar, Waveder, Xdatcar, @@ -2031,13 +2031,11 @@ def test_consistency(self): else: assert np.linalg.norm([r, i]) < 0.001 -class TestVasprun(PymatgenTest): +class TestVaspout(PymatgenTest): def setUp(self): - self.vaspout = Vaspout( - f"{VASP_OUT_DIR}/vaspout.line_mode_band_structure.h5.gz" - ) - + self.vaspout = Vaspout(f"{VASP_OUT_DIR}/vaspout.line_mode_band_structure.h5.gz") + def test_parse(self): from pymatgen.io.vasp.inputs import Incar @@ -2045,25 +2043,21 @@ def test_parse(self): assert self.vaspout.kpoints.num_kpts == 163 assert all(not attr for attr in [self.vaspout.is_spin, self.vaspout.is_hubbard]) - input_docs = [ - (self.vaspout.incar, Incar), - (self.vaspout.kpoints, Kpoints), - (self.vaspout.potcar, Potcar) - ] + input_docs = [(self.vaspout.incar, Incar), (self.vaspout.kpoints, Kpoints), (self.vaspout.potcar, Potcar)] assert all(isinstance(*doc) for doc in input_docs) - + assert len(self.vaspout.ionic_steps) == 1 # double check that these POTCARs have been scrambled assert all("FAKE" in psingle.data for psingle in self.vaspout.potcar) def test_as_dict(self): - vout_dict = self.vaspout.as_dict() - assert isinstance(vout_dict,dict) + assert isinstance(vout_dict, dict) assert all( - key in vout_dict for key in [ - "vasp_version", + key in vout_dict + for key in [ + "vasp_version", "has_vasp_completed", "nsites", "unit_cell_formula", @@ -2075,22 +2069,15 @@ def test_as_dict(self): "nelements", "run_type", "input", - "output" + "output", ] ) - - def test_remove_potcar(self): + def test_remove_potcar(self): new_vaspout_file = f"{self.tmp_path}/vaspout.h5.gz" - self.vaspout.remove_potcar_and_write_file( - filename = new_vaspout_file - ) + self.vaspout.remove_potcar_and_write_file(filename=new_vaspout_file) cleansed_vout = Vaspout(new_vaspout_file) cleansed_vout_d = cleansed_vout.as_dict() - assert all( - cleansed_vout_d[k] == v - for k, v in self.vaspout.as_dict().items() - if k != "potcar" - ) + assert all(cleansed_vout_d[k] == v for k, v in self.vaspout.as_dict().items() if k != "potcar") assert cleansed_vout.potcar is None From 2cc49ed5da5559a16b06efc5e83bf61e8b2542d5 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 22 Mar 2024 11:13:47 -0700 Subject: [PATCH 09/22] fix remaining linting and mypy errors --- pymatgen/io/vasp/outputs.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 9a53e666e9d..3a4f710ac2d 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -5539,7 +5539,9 @@ def final_energy(self): """Final energy from vaspout.""" return self.ionic_steps[-1]["e_0_energy"] - def remove_potcar_and_write_file(self, filename: str | None = None, fake_potcar_str: str | None = None) -> None: + def remove_potcar_and_write_file( + self, filename: str | Path | None = None, fake_potcar_str: str | None = None + ) -> None: """ Utility function to replace the full POTCAR with its spec, and write a vaspout.h5. @@ -5548,7 +5550,7 @@ def remove_potcar_and_write_file(self, filename: str | None = None, fake_potcar_ to replace it here with just the spec. Args: - filename : str or None (default) + filename : str, Path, or None (default) Name of the output file. If None, defaults to self.filename (in-place modification). fake_potcar_str : str or None (default) If a str, a POTCAR represented as a str. Used in the context of tests to replace @@ -5577,10 +5579,10 @@ def recursive_to_dataset(h5_obj, level, obj): h5_obj.create_dataset(level, data=data) filename = filename or self.filename - fname_prefix, fname_ext = os.path.splitext(filename) + fname_prefix, fname_ext = os.path.splitext(filename) # type: ignore[type-var] # determine if output file is to be compressed - fname_ext = fname_ext.upper() + fname_ext = fname_ext.upper() # type: ignore[union-attr] compressor = None if fname_ext == ".BZ2": compressor = "bzip" @@ -5608,7 +5610,7 @@ def recursive_to_dataset(h5_obj, level, obj): # now compress the file if compressor: - if os.path.isfile(filename): + if os.path.isfile(filename): # type: ignore[arg-type] warnings.warn(f"File {filename} already exists, skipping compression.") else: os.system(f"{compressor} {fname_prefix}") From d6a616b02adc8eba4b18eac1905c25e1346eb2d6 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 11 Apr 2024 15:48:52 +0000 Subject: [PATCH 10/22] pre-commit auto-fixes --- pymatgen/io/vasp/outputs.py | 1 + 1 file changed, 1 insertion(+) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 43bf0dcc7c5..6e982cb2fab 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -51,6 +51,7 @@ if TYPE_CHECKING: from collections.abc import Sequence from typing import Any + from typing_extensions import Self logger = logging.getLogger(__name__) From c3d29d5fbbd72f8e5bf885e809ab78f0dc21ab6b Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 11 Apr 2024 10:07:46 -0700 Subject: [PATCH 11/22] Fix python 3.9 support, add charge and magnetization site_properties in Vaspout.ionic_steps --- pymatgen/io/vasp/outputs.py | 88 +++++++++++++++++++++++++------------ 1 file changed, 60 insertions(+), 28 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 6e982cb2fab..304f415d102 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -5281,31 +5281,44 @@ def __init__( self._parse(parse_dos, parse_eigen, parse_projected_eigen) - @staticmethod - def _parse_hdf5_value(val: Any) -> Any: - val = np.array(val).tolist() - if isinstance(val, bytes): - val = val.decode() - elif isinstance(val, list): - val = [Vaspout._parse_hdf5_value(x) for x in val] - elif isinstance(val, dict): - val = {k: Vaspout._parse_hdf5_value(v) for k, v in val.items()} + @classmethod + def _parse_hdf5_value(cls, val: Any) -> Any: + """ + Parse HDF5 values recursively, turning it into a dict-like entry. + + This could be a staticmethod, but a recursive staticmethod seems to only + work in python >= 3.10. Using a classmethod to work with 3.9. + + Args: + val (Any), input value + Returns: + Any, output value. Recursion is performed until a bytes-like object is input. + """ + if hasattr(val,"items"): + val = {k: cls._parse_hdf5_value(v) for k, v in val.items()} + else: + val = np.array(val).tolist() + if isinstance(val, bytes): + val = val.decode() + elif isinstance(val, list): + val = [cls._parse_hdf5_value(x) for x in val] return val def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool) -> None: # type: ignore + """ + Parse data contained in vaspout.h5. + + Args: + parse_dos (bool) + Whether to parse the DOS + parse_eigen (bool) + Whether to parse the bandstructure / electronic eigenvalues + parse_projected_eigen (bool) + Whether to parse the projected bandstructure. + TODO: this information is not currently included in vaspout.h5, add later? + """ with zopen(self.filename, "rb") as vout_file: - _data = h5py.File(vout_file, "r") - - data: dict[str, Any] = {} - for calc_key in _data: - data[calc_key] = {} - for obj in _data[calc_key]: - if hasattr(_data[calc_key][obj], "items"): - data[calc_key][obj] = { - key: self._parse_hdf5_value(value) for key, value in _data[calc_key][obj].items() - } - else: - data[calc_key][obj] = self._parse_hdf5_value(_data[calc_key][obj]) + data = self._parse_hdf5_value(h5py.File(vout_file, "r")) self._parse_params(data["input"]) self._get_ionic_steps(data["intermediate"]["ion_dynamics"]) @@ -5340,6 +5353,14 @@ def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool @staticmethod def _parse_structure(positions: dict) -> Structure: + """ + Parse the structure from vaspout format. + + Args: + positions (dict), dict representation of POSCAR + Returns: + pymatgen Structure + """ species = [] for ispecie, specie in enumerate(positions["ion_types"]): species += [specie for _ in range(positions["number_ion_types"][ispecie])] @@ -5457,6 +5478,10 @@ def _get_ionic_steps(self, ion_dynamics) -> None: "energy without entropy": "e_wo_entrp", "energy(sigma->0)": "e_0_energy", } + + # label s, p, d,... contributions to charge and magnetic moment in same way as Outcar + _to_outcar_tag = {"total charge": "charge", "magnetization (x)": "magnetization"} + self.nionic_steps = len(ion_dynamics["energies"]) self.ionic_steps = [] @@ -5486,6 +5511,18 @@ def _get_ionic_steps(self, ion_dynamics) -> None: # in vaspout.h5 "electronic_steps": [], } + if chg_dens_props := ion_dynamics.get("magnetism"): + for ik, k in enumerate(chg_dens_props["component_tags"]): + site_prop = [ + { + orb : chg_dens_props["moments"][istep][ik][iion][iorb] + for iorb, orb in enumerate(chg_dens_props["orbital_tags"]) + } for iion in range(len(self.poscar.structure)) + ] + for iion in range(len(self.poscar.structure)): + site_prop[iion]["tot"] = sum(site_prop[iion].values()) + step["structure"].add_site_property(_to_outcar_tag.get(k), site_prop) + self.ionic_steps += [step] def _parse_results(self, results: dict) -> None: @@ -5540,7 +5577,7 @@ def remove_potcar_and_write_file( Utility function to replace the full POTCAR with its spec, and write a vaspout.h5. This is needed for applications where one might upload VASP output - to a public database. Since the vaspout.h5 includes the full POTCAR, it's necessary + to a public database. Since vaspout.h5 includes the full POTCAR, it's necessary to replace it here with just the spec. Args: @@ -5553,11 +5590,6 @@ def remove_potcar_and_write_file( """ import json - def recursive_as_dict(obj): - if hasattr(obj, "items"): - return {k: recursive_as_dict(v) for k, v in obj.items()} - return self._parse_hdf5_value(obj) - def recursive_to_dataset(h5_obj, level, obj): if hasattr(obj, "items"): if level != "/": @@ -5586,7 +5618,7 @@ def recursive_to_dataset(h5_obj, level, obj): compressor = "lzma" with zopen(self.filename, "rb") as vout_file, h5py.File(vout_file, "r") as h5_file: - hdf5_data = recursive_as_dict(h5_file) + hdf5_data = self._parse_hdf5_value(h5_file) if fake_potcar_str: hdf5_data["input"]["potcar"]["content"] = fake_potcar_str From 5a0c985d6098d4f8da05c8338b0f9782e5bdf72d Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 11 Apr 2024 17:08:38 +0000 Subject: [PATCH 12/22] pre-commit auto-fixes --- pymatgen/io/vasp/outputs.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 304f415d102..7bb6e6b8222 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -5294,7 +5294,7 @@ def _parse_hdf5_value(cls, val: Any) -> Any: Returns: Any, output value. Recursion is performed until a bytes-like object is input. """ - if hasattr(val,"items"): + if hasattr(val, "items"): val = {k: cls._parse_hdf5_value(v) for k, v in val.items()} else: val = np.array(val).tolist() @@ -5355,7 +5355,7 @@ def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool def _parse_structure(positions: dict) -> Structure: """ Parse the structure from vaspout format. - + Args: positions (dict), dict representation of POSCAR Returns: @@ -5515,9 +5515,10 @@ def _get_ionic_steps(self, ion_dynamics) -> None: for ik, k in enumerate(chg_dens_props["component_tags"]): site_prop = [ { - orb : chg_dens_props["moments"][istep][ik][iion][iorb] + orb: chg_dens_props["moments"][istep][ik][iion][iorb] for iorb, orb in enumerate(chg_dens_props["orbital_tags"]) - } for iion in range(len(self.poscar.structure)) + } + for iion in range(len(self.poscar.structure)) ] for iion in range(len(self.poscar.structure)): site_prop[iion]["tot"] = sum(site_prop[iion].values()) From dd4fcebfe8176cd955cfad4de4d5a7ccac928db3 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 11 Apr 2024 11:48:10 -0700 Subject: [PATCH 13/22] Fix projected DOS parsing --- pymatgen/io/vasp/outputs.py | 46 ++++++++++++++++++++++++++++++------- 1 file changed, 38 insertions(+), 8 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 7bb6e6b8222..e30a1dc651c 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -5317,22 +5317,26 @@ def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool Whether to parse the projected bandstructure. TODO: this information is not currently included in vaspout.h5, add later? """ - with zopen(self.filename, "rb") as vout_file: - data = self._parse_hdf5_value(h5py.File(vout_file, "r")) + with zopen(self.filename, "rb") as vout_file, h5py.File(vout_file, "r") as h5_file: + data = self._parse_hdf5_value(h5_file) self._parse_params(data["input"]) self._get_ionic_steps(data["intermediate"]["ion_dynamics"]) + # ----- # TODO: determine if these following fields are stored in vaspout.h5 self.kpoints_opt_props = None self.md_data = [] - # end TODO + # ----- self._parse_results(data["results"]) if parse_dos: try: - self._parse_dos(data["results"]["electron_dos"]) + self._parse_dos( + electron_dos = data["results"]["electron_dos"], + projectors = data["results"].get("projectors",{}).get("lchar",None) + ) self.dos_has_errors = False except Exception: self.dos_has_errors = True @@ -5529,23 +5533,49 @@ def _get_ionic_steps(self, ion_dynamics) -> None: def _parse_results(self, results: dict) -> None: self.final_structure = self._parse_structure(results["positions"]) - def _parse_dos(self, electron_dos: dict): # type: ignore + def _parse_dos(self, electron_dos: dict, projectors : list | None = None): # type: ignore + self.efermi = electron_dos["efermi"] densities: dict = {} for dos_type in ( "dos", "dosi", - "dospar", ): if electron_dos.get(dos_type): densities[dos_type] = {} for ispin in range(len(electron_dos[dos_type])): - densities[dos_type][Spin.up if ispin == 0 else Spin.down] = electron_dos[dos_type][ispin] + densities[dos_type][Spin((-1)**ispin)] = electron_dos[dos_type][ispin] self.tdos = Dos(self.efermi, electron_dos["energies"], densities["dos"]) self.idos = Dos(self.efermi, electron_dos["energies"], densities["dosi"]) - self.pdos = densities["dospar"] # TODO: check this + + self.pdos = [] + + # for whatever reason, the naming of orbitals is different in vaspout.h5 + vasp_to_pmg_orb = { + "x2-y2": "dx2", + "fy3x2": "f_3", + "fxyz": "f_2", + "fyz2": "f_1", + "fz3": "f0", + "fxz2": "f1", + "fzx2": "f2", + "fx3": "f3" + } + + if pdos := electron_dos.get("dospar"): + projectors = projectors or [] + projectors = [char.strip() for char in projectors] + orbtyp = Orbital if any("x" in char for char in projectors) else OrbitalType + for site_pdos in pdos: + site_res_pdos = defaultdict(dict) + for ispin in range(len(site_pdos)): + for ilm in range(len(site_pdos[ispin])): + orb_str = projectors[ilm] + orb_idx = orbtyp.__members__[vasp_to_pmg_orb.get(orb_str,orb_str)] + site_res_pdos[orb_idx][Spin((-1)**ispin)] = np.array(site_pdos[ispin][ilm]) + self.pdos += [site_res_pdos] @staticmethod def _parse_eigen(eigenvalues_complete: dict): From bd6792a5c21b5052d59a4bc53d1e747cc02c6b59 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 11 Apr 2024 11:50:35 -0700 Subject: [PATCH 14/22] linting / typing --- pymatgen/io/vasp/outputs.py | 17 ++++++++--------- 1 file changed, 8 insertions(+), 9 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index e30a1dc651c..a1f0b1761dd 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -5334,8 +5334,8 @@ def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool if parse_dos: try: self._parse_dos( - electron_dos = data["results"]["electron_dos"], - projectors = data["results"].get("projectors",{}).get("lchar",None) + electron_dos=data["results"]["electron_dos"], + projectors=data["results"].get("projectors", {}).get("lchar", None), ) self.dos_has_errors = False except Exception: @@ -5533,8 +5533,7 @@ def _get_ionic_steps(self, ion_dynamics) -> None: def _parse_results(self, results: dict) -> None: self.final_structure = self._parse_structure(results["positions"]) - def _parse_dos(self, electron_dos: dict, projectors : list | None = None): # type: ignore - + def _parse_dos(self, electron_dos: dict, projectors: list | None = None): # type: ignore self.efermi = electron_dos["efermi"] densities: dict = {} @@ -5545,7 +5544,7 @@ def _parse_dos(self, electron_dos: dict, projectors : list | None = None): # ty if electron_dos.get(dos_type): densities[dos_type] = {} for ispin in range(len(electron_dos[dos_type])): - densities[dos_type][Spin((-1)**ispin)] = electron_dos[dos_type][ispin] + densities[dos_type][Spin((-1) ** ispin)] = electron_dos[dos_type][ispin] self.tdos = Dos(self.efermi, electron_dos["energies"], densities["dos"]) self.idos = Dos(self.efermi, electron_dos["energies"], densities["dosi"]) @@ -5561,7 +5560,7 @@ def _parse_dos(self, electron_dos: dict, projectors : list | None = None): # ty "fz3": "f0", "fxz2": "f1", "fzx2": "f2", - "fx3": "f3" + "fx3": "f3", } if pdos := electron_dos.get("dospar"): @@ -5569,12 +5568,12 @@ def _parse_dos(self, electron_dos: dict, projectors : list | None = None): # ty projectors = [char.strip() for char in projectors] orbtyp = Orbital if any("x" in char for char in projectors) else OrbitalType for site_pdos in pdos: - site_res_pdos = defaultdict(dict) + site_res_pdos: dict = defaultdict(dict) for ispin in range(len(site_pdos)): for ilm in range(len(site_pdos[ispin])): orb_str = projectors[ilm] - orb_idx = orbtyp.__members__[vasp_to_pmg_orb.get(orb_str,orb_str)] - site_res_pdos[orb_idx][Spin((-1)**ispin)] = np.array(site_pdos[ispin][ilm]) + orb_idx = orbtyp.__members__[vasp_to_pmg_orb.get(orb_str, orb_str)] + site_res_pdos[orb_idx][Spin((-1) ** ispin)] = np.array(site_pdos[ispin][ilm]) self.pdos += [site_res_pdos] @staticmethod From aa7c01306f5499eb5e8364ea4bda92af2e3f05bd Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 11 Apr 2024 12:09:43 -0700 Subject: [PATCH 15/22] remove dunder methods from potcar spec --- pymatgen/io/vasp/inputs.py | 11 ++--------- 1 file changed, 2 insertions(+), 9 deletions(-) diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py index b7d0d3d02af..cb39bf3e845 100644 --- a/pymatgen/io/vasp/inputs.py +++ b/pymatgen/io/vasp/inputs.py @@ -2393,17 +2393,10 @@ def spec(self, extra_spec: Sequence[str] | None = None) -> dict[str, Any]: Returns: dict of POTCAR spec """ - if extra_spec is None: - extra_spec = [] + extra_spec = extra_spec or [] spec = {"titel": self.TITEL, "hash": self.md5_header_hash, "summary_stats": self._summary_stats} for attr in extra_spec: - if hasattr(self, attr): - try: - # Float attributes are accessed via __getattr__ - spec[attr] = self.__getattr__(attr) - except AttributeError: - # other attributes are accessed via __getattribute__ - spec[attr] = self.__getattribute__(attr) + spec[attr] = getattr(self, attr, None) return spec From ee053968404be4ab6982f36811ca4c4f6516d12f Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 26 Apr 2024 13:59:33 -0700 Subject: [PATCH 16/22] linting --- pymatgen/io/vasp/inputs.py | 249 ------------------------------------- 1 file changed, 249 deletions(-) diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py index 178c3b481d1..3940947a7fb 100644 --- a/pymatgen/io/vasp/inputs.py +++ b/pymatgen/io/vasp/inputs.py @@ -2003,159 +2003,6 @@ def md5_header_hash(self) -> str: md5.update(hash_str.lower().encode("utf-8")) return md5.hexdigest() - @property - def is_valid(self) -> bool: - """ - Check that POTCAR matches reference metadata. - Parsed metadata is stored in self._summary_stats as a human-readable dict, - self._summary_stats = { - "keywords": { - "header": list[str], - "data": list[str], - }, - "stats": { - "header": dict[float], - "data": dict[float], - }, - } - - Rationale: - Each POTCAR is structured as - Header (self.keywords) - Data (actual pseudopotential values in data blocks) - - For the Data block of POTCAR, there are unformatted data blocks - of unknown length and contents/data type, e.g., you might see - - - - ... - - ... - but this is impossible to process algorithmically without a full POTCAR schema. - Note also that POTCARs can contain **different** data keywords - - All keywords found in the header, essentially self.keywords, and the data block - ( above) are stored in self._summary_stats["keywords"] - - To avoid issues of copyright, statistics (mean, mean of abs vals, variance, max, min) - for the numeric values in the header and data sections of POTCAR are stored - in self._summary_stats["stats"] - - tol is then used to match statistical values within a tolerance - """ - - possible_potcar_matches = [] - # Some POTCARs have an LEXCH (functional used to generate the POTCAR) - # with the expected functional, e.g., the C_d POTCAR for PBE is actually an - # LDA pseudopotential. - - # Thus we have to look for matches in all POTCAR dirs, not just the ones with - # consistent values of LEXCH - for func in self.functional_dir: - for titel_no_spc in self._potcar_summary_stats[func]: - if self.TITEL.replace(" ", "") == titel_no_spc: - for potcar_subvariant in self._potcar_summary_stats[func][titel_no_spc]: - if self.VRHFIN.replace(" ", "") == potcar_subvariant["VRHFIN"]: - possible_potcar_matches.append( - { - "POTCAR_FUNCTIONAL": func, - "TITEL": titel_no_spc, - **potcar_subvariant, - } - ) - - def parse_fortran_style_str(input_str: str) -> str | bool | float | int: - """Parse any input string as bool, int, float, or failing that, str. - Used to parse FORTRAN-generated POTCAR files where it's unknown - a priori what type of data will be encountered. - """ - input_str = input_str.strip() - - if input_str.lower() in {"t", "f", "true", "false"}: - return input_str[0].lower() == "t" - - if input_str.upper() == input_str.lower() and input_str[0].isnumeric(): - # NB: fortran style floats always include a decimal point. - # While you can set, e.g., x = 1E4, you cannot print/write x without - # a decimal point: - # `write(6,*) x` --> `10000.0000` in stdout - # `write(6,'(E10.0)') x` --> segfault - # The (E10.0) means write an exponential-format number with 10 - # characters before the decimal, and 0 characters after - return float(input_str) if "." in input_str else int(input_str) - - try: - return float(input_str) - except ValueError: - return input_str - - psp_keys, psp_vals = [], [] - potcar_body = self.data.split("END of PSCTR-controll parameters\n")[1] - for row in re.split(r"\n+|;", potcar_body): # FORTRAN allows ; to delimit multiple lines merged into 1 line - tmp_str = "" - for raw_val in row.split(): - parsed_val = parse_fortran_style_str(raw_val) - if isinstance(parsed_val, str): - tmp_str += parsed_val.strip() - elif isinstance(parsed_val, (float, int)): - psp_vals.append(parsed_val) - if len(tmp_str) > 0: - psp_keys.append(tmp_str.lower()) - - keyword_vals = [] - for kwd in self.keywords: - val = self.keywords[kwd] - if isinstance(val, bool): - # has to come first since bools are also ints - keyword_vals.append(1.0 if val else 0.0) - elif isinstance(val, (float, int)): - keyword_vals.append(val) - elif hasattr(val, "__len__"): - keyword_vals += [num for num in val if isinstance(num, (float, int))] - - def data_stats(data_list: Sequence) -> dict: - """Used for hash-less and therefore less brittle POTCAR validity checking.""" - arr = np.array(data_list) - return { - "MEAN": np.mean(arr), - "ABSMEAN": np.mean(np.abs(arr)), - "VAR": np.mean(arr**2), - "MIN": arr.min(), - "MAX": arr.max(), - } - - # NB: to add future summary stats in a way that's consistent with PMG, - # it's easiest to save the summary stats as an attr of PotcarSingle - self._summary_stats: dict[str, dict] = { # for this PotcarSingle instance - "keywords": { - "header": [kwd.lower() for kwd in self.keywords], - "data": psp_keys, - }, - "stats": { - "header": data_stats(keyword_vals), - "data": data_stats(psp_vals), - }, - } - - data_match_tol: float = 1e-6 - for ref_psp in possible_potcar_matches: - key_match = all( - set(ref_psp["keywords"][key]) == set(self._summary_stats["keywords"][key]) for key in ["header", "data"] - ) - - data_diff = [ - abs(ref_psp["stats"][key][stat] - self._summary_stats["stats"][key][stat]) - for stat in ["MEAN", "ABSMEAN", "VAR", "MIN", "MAX"] - for key in ["header", "data"] - ] - data_match = all(np.array(data_diff) < data_match_tol) - - if key_match and data_match: - return True - - return False - def write_file(self, filename: str) -> None: """Write PotcarSingle to a file. @@ -2478,68 +2325,6 @@ def identify_potcar_hash_based( return potcar_functionals, identity["potcar_symbols"] return [], [] - @property - def hash_sha256_from_file(self) -> str | None: - """SHA256 hash of the POTCAR file as read from the file. None if no SHA256 hash is found.""" - if sha256 := getattr(self, "SHA256", None): - return sha256.split()[0] - return None - - @property - def sha256_computed_file_hash(self) -> str: - """Computes a SHA256 hash of the PotcarSingle EXCLUDING lines starting with 'SHA256' and 'COPYR'.""" - # we have to remove lines with the hash itself and the copyright - # notice to get the correct hash. - potcar_list = self.data.split("\n") - potcar_to_hash = [line for line in potcar_list if not line.strip().startswith(("SHA256", "COPYR"))] - potcar_to_hash_str = "\n".join(potcar_to_hash) - return sha256(potcar_to_hash_str.encode("utf-8")).hexdigest() - - @property - def md5_computed_file_hash(self) -> str: - """md5 hash of the entire PotcarSingle.""" - # usedforsecurity=False needed in FIPS mode (Federal Information Processing Standards) - # https://github.com/materialsproject/pymatgen/issues/2804 - md5 = hashlib.new("md5", usedforsecurity=False) # hashlib.md5(usedforsecurity=False) is py39+ - md5.update(self.data.encode("utf-8")) - return md5.hexdigest() - - @property - def md5_header_hash(self) -> str: - """Computes a md5 hash of the metadata defining the PotcarSingle.""" - hash_str = "" - for k, v in self.keywords.items(): - # for newer POTCARS we have to exclude 'SHA256' and 'COPYR lines - # since they were not used in the initial hashing - if k in ("nentries", "Orbitals", "SHA256", "COPYR"): - continue - hash_str += f"{k}" - if isinstance(v, (bool, int)): - hash_str += f"{v}" - elif isinstance(v, float): - hash_str += f"{v:.3f}" - elif isinstance(v, (tuple, list)): - for item in v: - if isinstance(item, float): - hash_str += f"{item:.3f}" - elif isinstance(item, (Orbital, OrbitalDescription)): - for item_v in item: - if isinstance(item_v, (int, str)): - hash_str += f"{item_v}" - elif isinstance(item_v, float): - hash_str += f"{item_v:.3f}" - else: - hash_str += f"{item_v}" if item_v else "" - else: - hash_str += v.replace(" ", "") - - self.hash_str = hash_str - # usedforsecurity=False needed in FIPS mode (Federal Information Processing Standards) - # https://github.com/materialsproject/pymatgen/issues/2804 - md5 = hashlib.new("md5", usedforsecurity=False) # hashlib.md5(usedforsecurity=False) is py39+ - md5.update(hash_str.lower().encode("utf-8")) - return md5.hexdigest() - @property def is_valid(self) -> bool: """ @@ -2683,23 +2468,6 @@ def data_stats(data_list: Sequence) -> dict: return False - def __getattr__(self, attr: str) -> Any: - """Delegates attributes to keywords. For example, you can use potcarsingle.enmax to get the ENMAX of the POTCAR. - - For float type properties, they are converted to the correct float. By - default, all energies in eV and all length scales are in Angstroms. - """ - try: - return self.keywords[attr.upper()] - except Exception: - raise AttributeError(attr) - - def __repr__(self) -> str: - cls_name = type(self).__name__ - symbol, functional = self.symbol, self.functional - TITEL, VRHFIN, n_valence_elec = (self.keywords.get(key) for key in ("TITEL", "VRHFIN", "ZVAL")) - return f"{cls_name}({symbol=}, {functional=}, {TITEL=}, {VRHFIN=}, {n_valence_elec=:.0f})" - def spec(self, extra_spec: Sequence[str] | None = None) -> dict[str, Any]: """ POTCAR spec used in vasprun.xml. @@ -2835,11 +2603,6 @@ def symbols(self) -> list[str]: def symbols(self, symbols: Sequence[str]) -> None: self.set_symbols(symbols, functional=self.functional) - @property - def spec(self) -> list[dict]: - """Get the atomic symbols and hash of all the atoms in the POTCAR file.""" - return [{"symbol": psingle.symbol, "hash": psingle.md5_computed_file_hash} for psingle in self] - def as_dict(self) -> dict: """MSONable dict representation.""" return { @@ -2899,9 +2662,6 @@ def from_file(cls, filename: str): fdata = file.read() return cls.from_str(fdata) - def __str__(self) -> str: - return "\n".join(str(potcar).strip("\n") for potcar in self) + "\n" - def write_file(self, filename: str) -> None: """ Write Potcar to a file. @@ -2912,15 +2672,6 @@ def write_file(self, filename: str) -> None: with zopen(filename, mode="wt") as file: file.write(str(self)) - @property - def symbols(self): - """Get the atomic symbols of all the atoms in the POTCAR file.""" - return [psingle.symbol for psingle in self] - - @symbols.setter - def symbols(self, symbols): - self.set_symbols(symbols, functional=self.functional) - @property def spec(self) -> list[dict]: """ From 0bafff1efe5265daebad4e942184fe262225dc82 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 26 Apr 2024 16:58:30 -0700 Subject: [PATCH 17/22] increase support for auto k point generation --- pymatgen/io/vasp/outputs.py | 45 +++++++++++++++++++------------------ 1 file changed, 23 insertions(+), 22 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 8a3a345fba9..e22580fc870 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -5407,36 +5407,37 @@ def _parse_kpoints(kpoints: dict) -> tuple[Kpoints, Sequence, Sequence]: KpointsSupportedModes.Line_mode: {"mode": "l"}, KpointsSupportedModes.Monkhorst: {"mode": "m"}, } + kpts = {"comment": kpoints.get("system", "Unknown")} for kpoints_style, props in _kpoints_style_from_mode.items(): if all(kpoints.get(k) == v for k, v in props.items()): - kpoints["style"] = kpoints_style + kpts["style"] = kpoints_style break - if not kpoints.get("style"): + if not kpts.get("style"): raise ValueError("Could not identify KPOINTS style.") if coord_type := kpoints.get("coordinate_space"): - coord_type = "Reciprocal" if coord_type == "R" else "Cartesian" - - num_kpts = len(kpoints["coordinates_kpoints"]) - kpt_labels = [None for _ in range(num_kpts)] - for i, idx in enumerate(kpoints.get("positions_labels_kpoints", [])): - kpt_labels[idx - 1] = kpoints["labels_kpoints"][i] - - return ( - Kpoints( - comment=kpoints.get("system", "Unknown"), - num_kpts=num_kpts, - style=kpoints["style"], - kpts=kpoints["coordinates_kpoints"], - kpts_weights=kpoints["weights_kpoints"], - coord_type=coord_type, - labels=kpt_labels if any(kpt_labels) else None, - ), - kpoints["coordinates_kpoints"], - kpoints["weights_kpoints"], - ) + kpts["coord_type"] = "Reciprocal" if coord_type == "R" else "Cartesian" + + actual_kpoints = [None] + actual_kpoint_weights = [None] + if kpoints.get("coordinates_kpoints"): + kpts["num_kpts"] = len(kpoints["coordinates_kpoints"]) + kpts["labels"] = [None for _ in range(kpts["num_kpts"])] + for i, idx in enumerate(kpoints.get("positions_labels_kpoints", [])): + kpts["labels"][idx - 1] = kpoints["labels_kpoints"][i] + kpts["kpts"] = kpoints["coordinates_kpoints"] + actual_kpoints = kpoints["coordinates_kpoints"] + actual_kpoint_weights = kpoints["weights_kpoints"] + + + elif all(kpoints.get(f"nkp{axis}") for axis in {"x","y","z"}): + kpts["num_kpts"] = kpoints["number_kpoints"] + kpts["kpts"] = [[kpoints[f"nkp{axis}"] for axis in {"x","y","z"}]] + + + return Kpoints(**kpts), actual_kpoints, actual_kpoint_weights, @staticmethod def _parse_atominfo(composition: Composition): From b6427a653dde109ebd4b155a6feae54e6ea78ee3 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 26 Apr 2024 16:59:12 -0700 Subject: [PATCH 18/22] linting --- pymatgen/io/vasp/outputs.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index e22580fc870..25bd55526c9 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -5430,14 +5430,16 @@ def _parse_kpoints(kpoints: dict) -> tuple[Kpoints, Sequence, Sequence]: kpts["kpts"] = kpoints["coordinates_kpoints"] actual_kpoints = kpoints["coordinates_kpoints"] actual_kpoint_weights = kpoints["weights_kpoints"] - - elif all(kpoints.get(f"nkp{axis}") for axis in {"x","y","z"}): + elif all(kpoints.get(f"nkp{axis}") for axis in ("x", "y", "z")): kpts["num_kpts"] = kpoints["number_kpoints"] - kpts["kpts"] = [[kpoints[f"nkp{axis}"] for axis in {"x","y","z"}]] - + kpts["kpts"] = [[kpoints[f"nkp{axis}"] for axis in ("x", "y", "z")]] - return Kpoints(**kpts), actual_kpoints, actual_kpoint_weights, + return ( + Kpoints(**kpts), + actual_kpoints, + actual_kpoint_weights, + ) @staticmethod def _parse_atominfo(composition: Composition): From 1db644dbff0e28cd8c31f7bc06488a1cb5845e69 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 25 Jul 2024 12:19:27 -0700 Subject: [PATCH 19/22] precommit --- src/pymatgen/io/vasp/inputs.py | 6 +++--- src/pymatgen/io/vasp/outputs.py | 36 +++++++++++++++++++-------------- 2 files changed, 24 insertions(+), 18 deletions(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index a1c2cde6a6b..33e3d3780f6 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2358,14 +2358,14 @@ def compare_potcar_stats( """ key_match = all( - set(potcar_stats_1["keywords"].get(key)) == set(potcar_stats_2["keywords"].get(key)) # type: ignore + set(potcar_stats_1["keywords"].get(key)) == set(potcar_stats_2["keywords"].get(key)) for key in check_potcar_fields ) data_match = False if key_match: data_diff = [ - abs(potcar_stats_1["stats"].get(key, {}).get(stat) - potcar_stats_2["stats"].get(key, {}).get(stat)) # type: ignore + abs(potcar_stats_1["stats"].get(key, {}).get(stat) - potcar_stats_2["stats"].get(key, {}).get(stat)) for stat in ["MEAN", "ABSMEAN", "VAR", "MIN", "MAX"] for key in check_potcar_fields ] @@ -2746,7 +2746,7 @@ def from_file(cls, filename: str): with zopen(filename, mode="rt") as file: fdata = file.read() return cls.from_str(fdata) - + def write_file(self, filename: PathLike) -> None: """Write Potcar to a file. diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py index c9111e83f95..3502877b60f 100644 --- a/src/pymatgen/io/vasp/outputs.py +++ b/src/pymatgen/io/vasp/outputs.py @@ -50,7 +50,8 @@ h5py = None if TYPE_CHECKING: - from typing import Any, Callable, Literal, Sequence + from collections.abc import Sequence + from typing import Any, Callable, Literal # Avoid name conflict with pymatgen.core.Element from xml.etree.ElementTree import Element as XML_Element @@ -1209,7 +1210,7 @@ def update_potcar_spec(self, path: PathLike | bool) -> None: Args: path (PathLike | bool): Path to search for POTCARs. - + Note that the vasprun.xml spec typically hasn't included the POTCAR symbols, since these are derived from the TITEL. """ @@ -5365,6 +5366,7 @@ def from_file(cls, filename: str) -> Self: class UnconvergedVASPWarning(Warning): """Warning for unconverged VASP run.""" + @requires(h5py is not None, "h5py must be installed to read vaspout.h5") class Vaspout(Vasprun): """ @@ -5446,7 +5448,7 @@ def _parse_hdf5_value(cls, val: Any) -> Any: val = [cls._parse_hdf5_value(x) for x in val] return val - def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool) -> None: # type: ignore + def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool) -> None: # type: ignore[override] """ Parse data contained in vaspout.h5. @@ -5498,7 +5500,7 @@ def _parse(self, parse_dos: bool, parse_eigen: bool, parse_projected_eigen: bool self.generator = {"version": self.vasp_version} @staticmethod - def _parse_structure(positions: dict) -> Structure: + def _parse_structure(positions: dict) -> Structure: # type: ignore[override] """ Parse the structure from vaspout format. @@ -5524,7 +5526,7 @@ def _parse_structure(positions: dict) -> Structure: ) @staticmethod - def _parse_kpoints(kpoints: dict) -> tuple[Kpoints, Sequence, Sequence]: + def _parse_kpoints(kpoints: dict) -> tuple[Kpoints, Sequence, Sequence]: # type: ignore[override] _kpoints_style_from_mode = { KpointsSupportedModes.Reciprocal: {"mode": "e", "coordinate_space": "R"}, KpointsSupportedModes.Automatic: {"mode": "a"}, @@ -5574,17 +5576,21 @@ def _parse_atominfo(composition: Composition): atom_symbols += [str(element) for _ in range(int(composition[element]))] return atom_symbols - def _parse_params(self, input_data: dict): + def _parse_params(self, input_data: dict): # type: ignore[override] self.incar = Incar(input_data["incar"]) # TODO: set defaults in parameters to match vasprun? - self.parameters = Incar.from_dict(self.incar.as_dict()) + self.parameters = Incar.from_dict(self.incar.as_dict()) # type: ignore[attr-defined] - self.kpoints = None - self.actual_kpoints = None - self.actual_kpoints_weights = None + self.kpoints: list[Any] | None = None # type: ignore[assignment] + self.actual_kpoints: list[Any] | None = None # type: ignore[assignment] + self.actual_kpoints_weights: Sequence[float] = None # type: ignore[assignment] if not self.incar.get("KSPACING"): - self.kpoints, self.actual_kpoints, self.actual_kpoints_weights = self._parse_kpoints(input_data["kpoints"]) + ( + self.kpoints, + self.actual_kpoints, + self.actual_kpoints_weights, + ) = self._parse_kpoints(input_data["kpoints"]) # type: ignore[assignment] self.initial_structure = self._parse_structure(input_data["poscar"]) self.atomic_symbols = self._parse_atominfo(self.initial_structure.composition) @@ -5678,7 +5684,7 @@ def _get_ionic_steps(self, ion_dynamics) -> None: def _parse_results(self, results: dict) -> None: self.final_structure = self._parse_structure(results["positions"]) - def _parse_dos(self, electron_dos: dict, projectors: list | None = None): # type: ignore + def _parse_dos(self, electron_dos: dict, projectors: list | None = None): # type: ignore[override] self.efermi = electron_dos["efermi"] densities: dict = {} @@ -5722,7 +5728,7 @@ def _parse_dos(self, electron_dos: dict, projectors: list | None = None): # typ self.pdos += [site_res_pdos] @staticmethod - def _parse_eigen(eigenvalues_complete: dict): + def _parse_eigen(eigenvalues_complete: dict): # type: ignore[override] eigenvalues = {} for ispin in range(eigenvalues_complete["ispin"]): eigenvalues[Spin.up if ispin == 0 else Spin.down] = np.array( @@ -5739,7 +5745,7 @@ def _parse_eigen(eigenvalues_complete: dict): ) return eigenvalues - @property # type: ignore + @property @unitized("eV") def final_energy(self): """Final energy from vaspout.""" @@ -5814,4 +5820,4 @@ def recursive_to_dataset(h5_obj, level, obj): if os.path.isfile(filename): # type: ignore[arg-type] warnings.warn(f"File {filename} already exists, skipping compression.") else: - os.system(f"{compressor} {fname_prefix}") \ No newline at end of file + os.system(f"{compressor} {fname_prefix}") From b68ae9c98042f70d6caddf0af968d6ac62b29b0a Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 25 Jul 2024 14:10:20 -0700 Subject: [PATCH 20/22] add h5py to ci extra install for testing --- pyproject.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/pyproject.toml b/pyproject.toml index 0546b4b7ac0..1b6fa552001 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -97,6 +97,7 @@ ci = [ "pytest>=8", "pytest-cov>=4", "pytest-split>=0.8", + "h5py", ] docs = [ "sphinx", From 747a950db5acb5cb1eaa85bafc6d6b84d0a6029d Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 25 Jul 2024 14:20:04 -0700 Subject: [PATCH 21/22] make vaspout tests optional --- pyproject.toml | 1 - tests/io/vasp/test_outputs.py | 7 +++++++ 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 1b6fa552001..0546b4b7ac0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -97,7 +97,6 @@ ci = [ "pytest>=8", "pytest-cov>=4", "pytest-split>=0.8", - "h5py", ] docs = [ "sphinx", diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py index 3f6a30625a2..7f6b0238d0f 100644 --- a/tests/io/vasp/test_outputs.py +++ b/tests/io/vasp/test_outputs.py @@ -2048,6 +2048,13 @@ def test_consistency(self): assert np.linalg.norm([r, i]) < 0.001 +try: + import h5py +except ImportError: + h5py = None + + +@pytest.mark.skipif(h5py is None, "h5py must be installed to use the .Vaspout class.") class TestVaspout(PymatgenTest): def setUp(self): self.vaspout = Vaspout(f"{VASP_OUT_DIR}/vaspout.line_mode_band_structure.h5.gz") From 9dac8ca4756938f0e324badb5fe643e2518ae42b Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 26 Jul 2024 11:14:05 -0700 Subject: [PATCH 22/22] explicit reason pass to pytest skipif --- tests/io/vasp/test_outputs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py index 7f6b0238d0f..448f310f219 100644 --- a/tests/io/vasp/test_outputs.py +++ b/tests/io/vasp/test_outputs.py @@ -2054,7 +2054,7 @@ def test_consistency(self): h5py = None -@pytest.mark.skipif(h5py is None, "h5py must be installed to use the .Vaspout class.") +@pytest.mark.skipif(condition=h5py is None, reason="h5py must be installed to use the .Vaspout class.") class TestVaspout(PymatgenTest): def setUp(self): self.vaspout = Vaspout(f"{VASP_OUT_DIR}/vaspout.line_mode_band_structure.h5.gz")