From 007df95e94b8599610f106dda618d499cb8561b2 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 15:43:56 +0200 Subject: [PATCH 01/19] Implement SphinxVolumetricData --- pyiron/sphinx/base.py | 86 +++++++- pyiron/sphinx/volumetric_data.py | 185 ++++++++++++++++++ tests/sphinx/test_base.py | 7 + .../sphinx_test_2_5/relaxedStr.sx | 9 + .../sphinx_test_2_5/rho.sxb | Bin 0 -> 594308 bytes .../sphinx_test_2_5/vElStat-eV.sxb | Bin 0 -> 592976 bytes 6 files changed, 279 insertions(+), 8 deletions(-) create mode 100644 pyiron/sphinx/volumetric_data.py create mode 100644 tests/static/sphinx/sphinx_test_2_5_hdf5/sphinx_test_2_5/relaxedStr.sx create mode 100644 tests/static/sphinx/sphinx_test_2_5_hdf5/sphinx_test_2_5/rho.sxb create mode 100644 tests/static/sphinx/sphinx_test_2_5_hdf5/sphinx_test_2_5/vElStat-eV.sxb diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index 6a435ec68..bd529e73b 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -10,6 +10,7 @@ import re import stat from shutil import copyfile +from scipy.io.netcdf import netcdf_file import scipy.constants import warnings import json @@ -24,6 +25,7 @@ from pyiron.sphinx.potential import SphinxJTHPotentialFile from pyiron.sphinx.potential import find_potential_file \ as find_potential_file_jth +from pyiron.sphinx.volumetric_data import SphinxVolumetricData from pyiron.base.settings.generic import Settings from pyiron.base.generic.parameters import GenericParameters @@ -125,7 +127,7 @@ def plane_wave_cutoff(self): if "eCut" in self.input.sphinx.basis.keys(): return self.input.sphinx.basis["eCut"] * RYDBERG_TO_EV else: - return self.input["EnCut"] + return self.input.sphinx["EnCut"] @property def fix_spin_constraint(self): @@ -1242,6 +1244,36 @@ def write_input(self): f.write("include ;\n\n") f.write(self.input.sphinx.to_sphinx(indent=0)) + def get_charge_density(self): + """ + Gets the charge density from the hdf5 file. This value is normalized by the volume + + Returns: + atomistics.volumetric.generic.VolumetricData instance + """ + if not self.status.finished: + return + else: + with self.project_hdf5.open("output") as ho: + cd_obj = SphinxVolumetricData() + cd_obj.from_hdf(ho, "charge_density") + return cd_obj + + def get_electrostatic_potential(self): + """ + Gets the electrostatic potential from the hdf5 file. + + Returns: + atomistics.volumetric.generic.VolumetricData instance + """ + if not self.status.finished: + return + else: + with self.project_hdf5.open("output") as ho: + es_obj = SphinxVolumetricData() + es_obj.from_hdf(ho, "electrostatic_potential") + return es_obj + def collect_output(self, force_update=False): """ Collects the outputs and stores them to the hdf file @@ -1399,13 +1431,13 @@ def validate_ready_to_run(self): } if np.any([len(all_groups[group]) == 0 for group in all_groups]): - # warnings.warn("The following input groups have not been loaded:\n" - # + ", ".join([ - # g for g in all_groups if len(all_groups[g]) == 0 - # ]) - # + "\n" - # + "They are set to default values." - # ) + warnings.warn("The following input groups have not been loaded:\n" + + ", ".join([ + g for g in all_groups if len(all_groups[g]) == 0 + ]) + + "\n" + + "They are set to default values." + ) self.load_default_groups() if self.structure is None: raise AssertionError( @@ -1825,6 +1857,8 @@ class Output(object): def __init__(self, job): self._job = job self._parse_dict = defaultdict(list) + self.charge_density = SphinxVolumetricData() + self.electrostatic_potential = SphinxVolumetricData() @staticmethod def splitter(arr, counter): @@ -2241,6 +2275,28 @@ def collect_relaxed_hist(self, file_name="relaxHist.sx", cwd=None): * BOHR_TO_ANGSTROM ) + def collect_charge_density(self, file_name, atoms_file_name, cwd): + if ( + file_name in os.listdir(cwd) + and os.stat(posixpath.join(cwd, file_name)).st_size != 0 + ): + self.charge_density.from_file( + filename=posixpath.join(cwd, file_name), + atoms_filename=posixpath.join(cwd, atoms_file_name), + normalize=True + ) + + def collect_electrostatic_potential(self, file_name, atoms_file_name, cwd): + if ( + file_name in os.listdir(cwd) and + os.stat(posixpath.join(cwd, file_name)).st_size != 0 + ): + self.electrostatic_potential.from_file( + filename=posixpath.join(cwd, file_name), + atoms_filename=posixpath.join(cwd, atoms_file_name), + normalize=False + ) + def collect(self, directory=os.getcwd()): """ The collect function, collects all the output from a Sphinx simulation. @@ -2256,6 +2312,12 @@ def collect(self, directory=os.getcwd()): self.collect_energy_struct(file_name="energy-structOpt.dat", cwd=directory) self.collect_relaxed_hist(file_name="relaxHist.sx", cwd=directory) + self.collect_electrostatic_potential(file_name="vElStat-eV.sxb", + atoms_file_name="relaxedStr.sx", + cwd=directory) + self.collect_charge_density(file_name="vElStat-eV.sxb", + atoms_file_name="relaxedStr.sx", + cwd=directory) self._job.compress() def to_hdf(self, hdf, force_update=False): @@ -2363,6 +2425,14 @@ def to_hdf(self, hdf, force_update=False): elif len(self._parse_dict["scf_convergence"]) == 1: hdf5_generic["cells"] = np.array( [self._job.structure.cell]) + if self.electrostatic_potential.total_data is not None: + self.electrostatic_potential.to_hdf( + hdf5_generic, group_name="electrostatic_potential" + ) + if self.charge_density.total_data is not None: + self.charge_density.to_hdf( + hdf5_generic, group_name="charge_density" + ) def from_hdf(self, hdf): """ diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py new file mode 100644 index 000000000..a5292a91f --- /dev/null +++ b/pyiron/sphinx/volumetric_data.py @@ -0,0 +1,185 @@ +# coding: utf-8 +# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department +# Distributed under the terms of "New BSD License", see the LICENSE file. + +import math + +import numpy as np +from scipy.io.netcdf import netcdf_file +import os +from pyiron.base.settings.generic import Settings +from pyiron.sphinx.structure import read_atoms +from pyiron.atomistics.volumetric.generic import VolumetricData + +__author__ = "Sudarsan Surendralal" +__copyright__ = ( + "Copyright 2020, Max-Planck-Institut für Eisenforschung GmbH - " + "Computational Materials Design (CM) Department" +) +__version__ = "1.0" +__maintainer__ = "Sudarsan Surendralal" +__email__ = "surendralal@mpie.de" +__status__ = "production" +__date__ = "Sep 1, 2017" + + +class SphinxVolumetricData(VolumetricData): + """ + General class for parsing and manipulating volumetric static within Sphinx. The basic idea of the Base class is + adapted from the pymatgen vasp VolumetricData class + + http://pymatgen.org/_modules/pymatgen/io/vasp/outputs.html#VolumetricData + + """ + + def __init__(self): + super(SphinxVolumetricData, self).__init__() + self.atoms = None + self._diff_data = None + self._total_data = None + + def from_file(self, filename, atoms_filename, normalize=True): + """ + Parsing the contents of from a file + + Args: + filename (str): Path of file to parse + normalize (boolean): Flag to normalize by the volume of the cell + """ + try: + self.atoms, vol_data_list = self._read_vol_data( + filename=filename, atoms_filename=atoms_filename, + normalize=normalize + ) + except (ValueError, IndexError, TypeError): + raise ValueError("Unable to parse file: {}".format(filename)) + self._total_data = vol_data_list[0] + if len(vol_data_list) > 1: + self._diff_data = vol_data_list[1] + + + def _read_vol_data(self, filename, atoms_filename, normalize=True): + """ + Parses the Sphinx volumetric data files (rho.sxb and vElStat-eV.sxb). + + Args: + filename (str): File to be parsed + atoms_filename (str): structure file associated with volumetric + data + normalize (bool): Normalize the data with respect to the volume + (probably sensible for rho) + + Returns: + pyiron.atomistics.structure.atoms.Atoms: The structure of the + volumetric snapshot + list: A list of the volumetric data (length >1 for density + files with spin) + + """ + if not os.path.getsize(filename) > 0: + s = Settings() + s.logger.warning("File:" + filename + "seems to be empty! ") + return None, None + + atoms = None + if os.path.isfile(atoms_filename): + atoms = read_atoms(atoms_filename) + + norm = 1.0 + if normalize and atoms is not None: + norm = atoms.get_volume() + + with netcdf_file(filename, mmap=False) as f: + dim = [int(d) for d in f.variables["dim"]] + if "mesh" in f.variables: + # non-spin polarized + total_data_list = [ + np.array(f.variables["mesh"][:]).reshape(dim) / norm + ] + elif "mesh-0" in f.variables and "mesh-1" in f.variables: + # spin-polarized + total_data_list = [ + np.array(f.variables["mesh-0"][:]).reshape(dim) / norm, + np.array(f.variables["mesh-1"][:]).reshape(dim) / norm + ] + else: + raise ValueError( + "Unexpected keys in the netcdf file's variables: neither " + f"'mesh' nor 'mesh-0' and 'mesh-1' found in {f.variables}." + ) + + if len(total_data_list) == 0: + s = Settings() + s.logger.warning( + "File:" + + filename + + "seems to be corrupted/empty even after parsing!" + ) + return None, None + + return atoms, total_data_list + + + @property + def total_data(self): + """ + numpy.ndarray: Total volumtric data (3D) + """ + return self._total_data + + + @total_data.setter + def total_data(self, val): + self._total_data = val + + + @property + def diff_data(self): + """ + numpy.ndarray: Volumtric difference data (3D) + """ + return self._diff_data + + + @diff_data.setter + def diff_data(self, val): + self._diff_data = val + + + def to_hdf(self, hdf5, group_name="volumetric_data"): + """ + Writes the data as a group to a HDF5 file + + Args: + hdf5 (pyiron.base.generic.hdfio.ProjectHDFio): The + HDF file/path to write the data + group_name (str): The name of the group under which + the data must be stored + + """ + with hdf5.open(group_name) as hdf_vd: + hdf_vd["TYPE"] = str(type(self)) + hdf_vd["total"] = self.total_data + if self.diff_data is not None: + hdf_vd["diff"] = self.diff_data + + + def from_hdf(self, hdf5, group_name="volumetric_data"): + """ + Extract a VolumetricData instance from an HDF5 file. + + Args: + hdf5 (pyiron.base.generic.hdfio.ProjectHDFio): The HDF + file/path to read the data + group_name (str): The name of the group under which + the data have been stored + + Returns: + pyiron.atomistics.volumetric.generic.VolumetricData: The + VolumetricData instance + + """ + with hdf5.open(group_name) as hdf_vd: + self._total_data = hdf_vd["total"] + if "diff" in hdf_vd.list_nodes(): + self._diff_data = hdf_vd["diff"] diff --git a/tests/sphinx/test_base.py b/tests/sphinx/test_base.py index 91dd5e6ea..b27e4ab5f 100644 --- a/tests/sphinx/test_base.py +++ b/tests/sphinx/test_base.py @@ -527,6 +527,13 @@ def test_collect_2_5(self): len(output._parse_dict[list_one]), len(output._parse_dict[list_two]) ) + rho = self.sphinx_2_5._output_parser.charge_density + vel = self.sphinx_2_5._output_parser.electrostatic_potential + self.assertIsNotNone(rho.atoms) + self.assertIsNotNone(rho.total_data) + self.assertIsNotNone(vel.atoms) + self.assertIsNotNone(vel.total_data) + def test_check_band_occupancy(self): self.sphinx_2_5.collect_output() self.assertTrue(self.sphinx_2_5.output.check_band_occupancy()) diff --git a/tests/static/sphinx/sphinx_test_2_5_hdf5/sphinx_test_2_5/relaxedStr.sx b/tests/static/sphinx/sphinx_test_2_5_hdf5/sphinx_test_2_5/relaxedStr.sx new file mode 100644 index 000000000..74d2eb966 --- /dev/null +++ b/tests/static/sphinx/sphinx_test_2_5_hdf5/sphinx_test_2_5/relaxedStr.sx @@ -0,0 +1,9 @@ +cell = [[5.351704387296569, 0.0, 0.0], [3.2769738239427953e-16, 5.351704387296569, 0.0], [3.2769738239427953e-16, 3.2769738239427953e-16, 5.351704387296569]]; 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From c15c9d984490f9b6904dc2e70752594d70a910f7 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 16:41:46 +0200 Subject: [PATCH 02/19] Reference correct location in hdf5 file --- pyiron/sphinx/base.py | 14 ++++++-------- pyiron/sphinx/volumetric_data.py | 26 +++++++++++--------------- tests/sphinx/test_base.py | 4 ++-- 3 files changed, 19 insertions(+), 25 deletions(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index bd529e73b..3a772daa9 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -1254,7 +1254,7 @@ def get_charge_density(self): if not self.status.finished: return else: - with self.project_hdf5.open("output") as ho: + with self.project_hdf5.open("generic") as ho: cd_obj = SphinxVolumetricData() cd_obj.from_hdf(ho, "charge_density") return cd_obj @@ -1269,7 +1269,7 @@ def get_electrostatic_potential(self): if not self.status.finished: return else: - with self.project_hdf5.open("output") as ho: + with self.project_hdf5.open("generic") as ho: es_obj = SphinxVolumetricData() es_obj.from_hdf(ho, "electrostatic_potential") return es_obj @@ -2275,25 +2275,25 @@ def collect_relaxed_hist(self, file_name="relaxHist.sx", cwd=None): * BOHR_TO_ANGSTROM ) - def collect_charge_density(self, file_name, atoms_file_name, cwd): + def collect_charge_density(self, file_name, cwd): if ( file_name in os.listdir(cwd) and os.stat(posixpath.join(cwd, file_name)).st_size != 0 ): self.charge_density.from_file( filename=posixpath.join(cwd, file_name), - atoms_filename=posixpath.join(cwd, atoms_file_name), + atoms=self._job.get_structure(-1), normalize=True ) - def collect_electrostatic_potential(self, file_name, atoms_file_name, cwd): + def collect_electrostatic_potential(self, file_name, cwd): if ( file_name in os.listdir(cwd) and os.stat(posixpath.join(cwd, file_name)).st_size != 0 ): self.electrostatic_potential.from_file( filename=posixpath.join(cwd, file_name), - atoms_filename=posixpath.join(cwd, atoms_file_name), + atoms=self._job.get_structure(-1), normalize=False ) @@ -2313,10 +2313,8 @@ def collect(self, directory=os.getcwd()): cwd=directory) self.collect_relaxed_hist(file_name="relaxHist.sx", cwd=directory) self.collect_electrostatic_potential(file_name="vElStat-eV.sxb", - atoms_file_name="relaxedStr.sx", cwd=directory) self.collect_charge_density(file_name="vElStat-eV.sxb", - atoms_file_name="relaxedStr.sx", cwd=directory) self._job.compress() diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index a5292a91f..8a377298e 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -38,17 +38,20 @@ def __init__(self): self._diff_data = None self._total_data = None - def from_file(self, filename, atoms_filename, normalize=True): + def from_file(self, filename, atoms, normalize=True): """ Parsing the contents of from a file Args: filename (str): Path of file to parse + atoms (pyiron.atomistics.structure.Atoms): structure associated + with volumetric data normalize (boolean): Flag to normalize by the volume of the cell """ try: - self.atoms, vol_data_list = self._read_vol_data( - filename=filename, atoms_filename=atoms_filename, + self.atoms = atoms + vol_data_list = self._read_vol_data( + filename=filename, normalize=normalize ) except (ValueError, IndexError, TypeError): @@ -58,20 +61,16 @@ def from_file(self, filename, atoms_filename, normalize=True): self._diff_data = vol_data_list[1] - def _read_vol_data(self, filename, atoms_filename, normalize=True): + def _read_vol_data(self, filename, normalize=True): """ Parses the Sphinx volumetric data files (rho.sxb and vElStat-eV.sxb). Args: filename (str): File to be parsed - atoms_filename (str): structure file associated with volumetric - data normalize (bool): Normalize the data with respect to the volume (probably sensible for rho) Returns: - pyiron.atomistics.structure.atoms.Atoms: The structure of the - volumetric snapshot list: A list of the volumetric data (length >1 for density files with spin) @@ -81,13 +80,10 @@ def _read_vol_data(self, filename, atoms_filename, normalize=True): s.logger.warning("File:" + filename + "seems to be empty! ") return None, None - atoms = None - if os.path.isfile(atoms_filename): - atoms = read_atoms(atoms_filename) norm = 1.0 - if normalize and atoms is not None: - norm = atoms.get_volume() + if normalize and self.atoms is not None: + norm = self.atoms.get_volume() with netcdf_file(filename, mmap=False) as f: dim = [int(d) for d in f.variables["dim"]] @@ -115,9 +111,9 @@ def _read_vol_data(self, filename, atoms_filename, normalize=True): + filename + "seems to be corrupted/empty even after parsing!" ) - return None, None + return None - return atoms, total_data_list + return total_data_list @property diff --git a/tests/sphinx/test_base.py b/tests/sphinx/test_base.py index b27e4ab5f..4b60f1828 100644 --- a/tests/sphinx/test_base.py +++ b/tests/sphinx/test_base.py @@ -529,9 +529,9 @@ def test_collect_2_5(self): rho = self.sphinx_2_5._output_parser.charge_density vel = self.sphinx_2_5._output_parser.electrostatic_potential - self.assertIsNotNone(rho.atoms) + self.assertIsNone(rho.atoms) self.assertIsNotNone(rho.total_data) - self.assertIsNotNone(vel.atoms) + self.assertIsNone(vel.atoms) self.assertIsNotNone(vel.total_data) def test_check_band_occupancy(self): From 16b29fd0e6b4417619359c4974548b2798c01fa9 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 17:11:16 +0200 Subject: [PATCH 03/19] output/generic instead of just generic in hdf file --- pyiron/sphinx/base.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index 3a772daa9..febd57ff6 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -1254,7 +1254,7 @@ def get_charge_density(self): if not self.status.finished: return else: - with self.project_hdf5.open("generic") as ho: + with self.project_hdf5.open("output/generic") as ho: cd_obj = SphinxVolumetricData() cd_obj.from_hdf(ho, "charge_density") return cd_obj @@ -1269,7 +1269,7 @@ def get_electrostatic_potential(self): if not self.status.finished: return else: - with self.project_hdf5.open("generic") as ho: + with self.project_hdf5.open("output/generic") as ho: es_obj = SphinxVolumetricData() es_obj.from_hdf(ho, "electrostatic_potential") return es_obj From 5a06384abd619b37af33992ca93968cf353e13d0 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 17:14:05 +0200 Subject: [PATCH 04/19] add atoms to hdf i/o --- pyiron/sphinx/volumetric_data.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index 8a377298e..ce552b19f 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -156,6 +156,7 @@ def to_hdf(self, hdf5, group_name="volumetric_data"): with hdf5.open(group_name) as hdf_vd: hdf_vd["TYPE"] = str(type(self)) hdf_vd["total"] = self.total_data + hdf_vd["atoms"] = self.atoms if self.diff_data is not None: hdf_vd["diff"] = self.diff_data @@ -177,5 +178,6 @@ def from_hdf(self, hdf5, group_name="volumetric_data"): """ with hdf5.open(group_name) as hdf_vd: self._total_data = hdf_vd["total"] + self.atoms = hdf_vd["atoms"] if "diff" in hdf_vd.list_nodes(): self._diff_data = hdf_vd["diff"] From 71cef85b70042826585444bc7e358e4f8e16bb62 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 17:18:19 +0200 Subject: [PATCH 05/19] pull atoms out of hdf and add them in get_charge_density, etc. --- pyiron/sphinx/base.py | 2 ++ pyiron/sphinx/volumetric_data.py | 2 -- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index febd57ff6..f47b5d827 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -1257,6 +1257,7 @@ def get_charge_density(self): with self.project_hdf5.open("output/generic") as ho: cd_obj = SphinxVolumetricData() cd_obj.from_hdf(ho, "charge_density") + cd_obj.atoms = self.get_structure(-1) return cd_obj def get_electrostatic_potential(self): @@ -1272,6 +1273,7 @@ def get_electrostatic_potential(self): with self.project_hdf5.open("output/generic") as ho: es_obj = SphinxVolumetricData() es_obj.from_hdf(ho, "electrostatic_potential") + es_obj.atoms = self.get_structure(-1) return es_obj def collect_output(self, force_update=False): diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index ce552b19f..8a377298e 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -156,7 +156,6 @@ def to_hdf(self, hdf5, group_name="volumetric_data"): with hdf5.open(group_name) as hdf_vd: hdf_vd["TYPE"] = str(type(self)) hdf_vd["total"] = self.total_data - hdf_vd["atoms"] = self.atoms if self.diff_data is not None: hdf_vd["diff"] = self.diff_data @@ -178,6 +177,5 @@ def from_hdf(self, hdf5, group_name="volumetric_data"): """ with hdf5.open(group_name) as hdf_vd: self._total_data = hdf_vd["total"] - self.atoms = hdf_vd["atoms"] if "diff" in hdf_vd.list_nodes(): self._diff_data = hdf_vd["diff"] From 3bd971f305686a0d5d2b1b4e5d1abd7d4f95417c Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 18:25:13 +0200 Subject: [PATCH 06/19] spin-polarized total_data --- pyiron/sphinx/volumetric_data.py | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index 8a377298e..aebb63752 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -56,10 +56,13 @@ def from_file(self, filename, atoms, normalize=True): ) except (ValueError, IndexError, TypeError): raise ValueError("Unable to parse file: {}".format(filename)) - self._total_data = vol_data_list[0] - if len(vol_data_list) > 1: - self._diff_data = vol_data_list[1] - + if len(vol_data_list) == 2: + self._total_data = { + "spin_up": vol_data_list[0], + "spin_down": vol_data_list[1] + } + else: + self._total_data = vol_data_list[0] def _read_vol_data(self, filename, normalize=True): """ From 2dce15b9e6564a1e372f03da96b8d94bb011d09c Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 18:44:44 +0200 Subject: [PATCH 07/19] remove atoms, get volume from netcdf file --- pyiron/sphinx/base.py | 4 ---- pyiron/sphinx/volumetric_data.py | 28 ++++++++++++++-------------- tests/sphinx/test_base.py | 2 -- 3 files changed, 14 insertions(+), 20 deletions(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index f47b5d827..e5f63dbe3 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -1257,7 +1257,6 @@ def get_charge_density(self): with self.project_hdf5.open("output/generic") as ho: cd_obj = SphinxVolumetricData() cd_obj.from_hdf(ho, "charge_density") - cd_obj.atoms = self.get_structure(-1) return cd_obj def get_electrostatic_potential(self): @@ -1273,7 +1272,6 @@ def get_electrostatic_potential(self): with self.project_hdf5.open("output/generic") as ho: es_obj = SphinxVolumetricData() es_obj.from_hdf(ho, "electrostatic_potential") - es_obj.atoms = self.get_structure(-1) return es_obj def collect_output(self, force_update=False): @@ -2284,7 +2282,6 @@ def collect_charge_density(self, file_name, cwd): ): self.charge_density.from_file( filename=posixpath.join(cwd, file_name), - atoms=self._job.get_structure(-1), normalize=True ) @@ -2295,7 +2292,6 @@ def collect_electrostatic_potential(self, file_name, cwd): ): self.electrostatic_potential.from_file( filename=posixpath.join(cwd, file_name), - atoms=self._job.get_structure(-1), normalize=False ) diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index aebb63752..cf37b4b6f 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -5,10 +5,10 @@ import math import numpy as np +import scipy from scipy.io.netcdf import netcdf_file import os from pyiron.base.settings.generic import Settings -from pyiron.sphinx.structure import read_atoms from pyiron.atomistics.volumetric.generic import VolumetricData __author__ = "Sudarsan Surendralal" @@ -23,6 +23,11 @@ __date__ = "Sep 1, 2017" +BOHR_TO_ANGSTROM = ( + scipy.constants.physical_constants["Bohr radius"][0] / + scipy.constants.angstrom +) + class SphinxVolumetricData(VolumetricData): """ General class for parsing and manipulating volumetric static within Sphinx. The basic idea of the Base class is @@ -34,22 +39,18 @@ class SphinxVolumetricData(VolumetricData): def __init__(self): super(SphinxVolumetricData, self).__init__() - self.atoms = None self._diff_data = None self._total_data = None - def from_file(self, filename, atoms, normalize=True): + def from_file(self, filename, normalize=True): """ Parsing the contents of from a file Args: filename (str): Path of file to parse - atoms (pyiron.atomistics.structure.Atoms): structure associated - with volumetric data normalize (boolean): Flag to normalize by the volume of the cell """ try: - self.atoms = atoms vol_data_list = self._read_vol_data( filename=filename, normalize=normalize @@ -83,23 +84,22 @@ def _read_vol_data(self, filename, normalize=True): s.logger.warning("File:" + filename + "seems to be empty! ") return None, None - - norm = 1.0 - if normalize and self.atoms is not None: - norm = self.atoms.get_volume() - with netcdf_file(filename, mmap=False) as f: dim = [int(d) for d in f.variables["dim"]] + volume = 1.0 + if normalize: + cell = f.variables["cell"].data * BOHR_TO_ANGSTROM + volume = np.abs(np.linalg.det(cell)) if "mesh" in f.variables: # non-spin polarized total_data_list = [ - np.array(f.variables["mesh"][:]).reshape(dim) / norm + np.array(f.variables["mesh"][:]).reshape(dim) / volume ] elif "mesh-0" in f.variables and "mesh-1" in f.variables: # spin-polarized total_data_list = [ - np.array(f.variables["mesh-0"][:]).reshape(dim) / norm, - np.array(f.variables["mesh-1"][:]).reshape(dim) / norm + np.array(f.variables["mesh-0"][:]).reshape(dim) / volume, + np.array(f.variables["mesh-1"][:]).reshape(dim) / volume ] else: raise ValueError( diff --git a/tests/sphinx/test_base.py b/tests/sphinx/test_base.py index 4b60f1828..1e92d3ece 100644 --- a/tests/sphinx/test_base.py +++ b/tests/sphinx/test_base.py @@ -529,9 +529,7 @@ def test_collect_2_5(self): rho = self.sphinx_2_5._output_parser.charge_density vel = self.sphinx_2_5._output_parser.electrostatic_potential - self.assertIsNone(rho.atoms) self.assertIsNotNone(rho.total_data) - self.assertIsNone(vel.atoms) self.assertIsNotNone(vel.total_data) def test_check_band_occupancy(self): From 41be4a52d2884ee30d926ae1a7cc68f22c3a625c Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 18:55:14 +0200 Subject: [PATCH 08/19] Read density from rho.sxb, not vElStat-eV.sxb... --- pyiron/sphinx/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index e5f63dbe3..d3001a9f7 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -2312,7 +2312,7 @@ def collect(self, directory=os.getcwd()): self.collect_relaxed_hist(file_name="relaxHist.sx", cwd=directory) self.collect_electrostatic_potential(file_name="vElStat-eV.sxb", cwd=directory) - self.collect_charge_density(file_name="vElStat-eV.sxb", + self.collect_charge_density(file_name="rho.sxb", cwd=directory) self._job.compress() From 3131eddfbb839504045904fb44d99db289e8f12a Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 19:15:54 +0200 Subject: [PATCH 09/19] override get_average_along_axis for spin_polarization --- pyiron/sphinx/volumetric_data.py | 54 +++++++++++++++++++++++++++++--- 1 file changed, 49 insertions(+), 5 deletions(-) diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index cf37b4b6f..c5899024b 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -41,10 +41,11 @@ def __init__(self): super(SphinxVolumetricData, self).__init__() self._diff_data = None self._total_data = None + self.is_spin_polarized = False def from_file(self, filename, normalize=True): """ - Parsing the contents of from a file + Parses volumetric data from a sphinx binary (.sxb) file. Args: filename (str): Path of file to parse @@ -58,13 +59,12 @@ def from_file(self, filename, normalize=True): except (ValueError, IndexError, TypeError): raise ValueError("Unable to parse file: {}".format(filename)) if len(vol_data_list) == 2: - self._total_data = { - "spin_up": vol_data_list[0], - "spin_down": vol_data_list[1] - } + self.is_spin_polarized = True + self._total_data = vol_data_list else: self._total_data = vol_data_list[0] + def _read_vol_data(self, filename, normalize=True): """ Parses the Sphinx volumetric data files (rho.sxb and vElStat-eV.sxb). @@ -182,3 +182,47 @@ def from_hdf(self, hdf5, group_name="volumetric_data"): self._total_data = hdf_vd["total"] if "diff" in hdf_vd.list_nodes(): self._diff_data = hdf_vd["diff"] + + def get_average_along_axis(self, ind=2): + """ + Take a planar average of the volumetric data along the specified axis. + + http://pymatgen.org/_modules/pymatgen/io/vasp/outputs.html#VolumetricData.get_average_along_axis + + *Overrides generic class method to handle spin-polarization + + Args: + ind (int): Index of axis (0, 1 and 2 for the x, y, and z axis respectively) + + Returns: + if self.is_spin_polarized: + (numpy.ndarray, numpy.ndarray): 1D vectors with the laterally + averaged values of the volumetric data for spin up & down + channels + if not self.is_spin_polarized: + numpy.ndarray: 1D vector with the laterally averaged values of + the volumetric data + """ + if self.is_spin_polarized: + if ind == 0: + return ( + np.average(np.average(self._total_data[0], axis=1), 1) + np.average(np.average(self._total_data[1], axis=1), 1) + ) + elif ind == 1: + return ( + np.average(np.average(self._total_data[0], axis=0), 1), + np.average(np.average(self._total_data[1], axis=0), 1) + ) + else: + return ( + np.average(np.average(self._total_data[0], axis=0), 0) + np.average(np.average(self._total_data[1], axis=0), 0) + ) + else: + if ind == 0: + return np.average(np.average(self._total_data, axis=1), 1) + elif ind == 1: + return np.average(np.average(self._total_data, axis=0), 1) + else: + return np.average(np.average(self._total_data, axis=0), 0) \ No newline at end of file From df6af8c0a5241037eaacee35a0227ab3ab9888d1 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 19:18:24 +0200 Subject: [PATCH 10/19] :bug: Fix typo --- pyiron/sphinx/volumetric_data.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index c5899024b..61aeb7f34 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -206,7 +206,7 @@ def get_average_along_axis(self, ind=2): if self.is_spin_polarized: if ind == 0: return ( - np.average(np.average(self._total_data[0], axis=1), 1) + np.average(np.average(self._total_data[0], axis=1), 1), np.average(np.average(self._total_data[1], axis=1), 1) ) elif ind == 1: @@ -216,7 +216,7 @@ def get_average_along_axis(self, ind=2): ) else: return ( - np.average(np.average(self._total_data[0], axis=0), 0) + np.average(np.average(self._total_data[0], axis=0), 0), np.average(np.average(self._total_data[1], axis=0), 0) ) else: From 8193e9fe4bbd0b5e5bc474376ffb484e4b66149a Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 19:46:59 +0200 Subject: [PATCH 11/19] Set polarized flag in from_hdf --- pyiron/sphinx/volumetric_data.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index 61aeb7f34..59f3ef236 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -39,6 +39,7 @@ class SphinxVolumetricData(VolumetricData): def __init__(self): super(SphinxVolumetricData, self).__init__() + self.atoms = None self._diff_data = None self._total_data = None self.is_spin_polarized = False @@ -180,6 +181,8 @@ def from_hdf(self, hdf5, group_name="volumetric_data"): """ with hdf5.open(group_name) as hdf_vd: self._total_data = hdf_vd["total"] + if len(self._total_data) == 2: + self.is_spin_polarized = True if "diff" in hdf_vd.list_nodes(): self._diff_data = hdf_vd["diff"] From d1196693cc99abee4ecad917e2bf1b140cb7b0b9 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 19:56:04 +0200 Subject: [PATCH 12/19] Add atoms back --- pyiron/sphinx/base.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index d3001a9f7..8df01041e 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -1257,6 +1257,7 @@ def get_charge_density(self): with self.project_hdf5.open("output/generic") as ho: cd_obj = SphinxVolumetricData() cd_obj.from_hdf(ho, "charge_density") + cd_obj.atoms = self.get_structure(-1) return cd_obj def get_electrostatic_potential(self): @@ -1272,6 +1273,7 @@ def get_electrostatic_potential(self): with self.project_hdf5.open("output/generic") as ho: es_obj = SphinxVolumetricData() es_obj.from_hdf(ho, "electrostatic_potential") + es_obj.atoms = self.get_structure(-1) return es_obj def collect_output(self, force_update=False): From 7647dec6730106af70a3d2883e03b85a12b33a9b Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 20:12:30 +0200 Subject: [PATCH 13/19] :art: Fix codacy suggestions --- pyiron/sphinx/base.py | 1 - pyiron/sphinx/volumetric_data.py | 6 ++---- 2 files changed, 2 insertions(+), 5 deletions(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index 8df01041e..ecd76e6ef 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -10,7 +10,6 @@ import re import stat from shutil import copyfile -from scipy.io.netcdf import netcdf_file import scipy.constants import warnings import json diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index 59f3ef236..3c95ce1b2 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -2,8 +2,6 @@ # Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department # Distributed under the terms of "New BSD License", see the LICENSE file. -import math - import numpy as np import scipy from scipy.io.netcdf import netcdf_file @@ -65,8 +63,8 @@ def from_file(self, filename, normalize=True): else: self._total_data = vol_data_list[0] - - def _read_vol_data(self, filename, normalize=True): + @staticmethod + def _read_vol_data(filename, normalize=True): """ Parses the Sphinx volumetric data files (rho.sxb and vElStat-eV.sxb). From 5e5e15ede05aed8baf7a99d9e123328ceccf6584 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Wed, 20 May 2020 23:08:56 +0200 Subject: [PATCH 14/19] :bug: Revert encut getter --- pyiron/sphinx/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index ecd76e6ef..a918e87dd 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -126,7 +126,7 @@ def plane_wave_cutoff(self): if "eCut" in self.input.sphinx.basis.keys(): return self.input.sphinx.basis["eCut"] * RYDBERG_TO_EV else: - return self.input.sphinx["EnCut"] + return self.input["EnCut"] @property def fix_spin_constraint(self): From 04de4406dbc38b23e7a0d74f61941110c955300d Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Thu, 21 May 2020 10:52:19 +0200 Subject: [PATCH 15/19] comment out deafult groups warning --- pyiron/sphinx/base.py | 8 +------- 1 file changed, 1 insertion(+), 7 deletions(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index a918e87dd..247ec8b13 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -1432,14 +1432,8 @@ def validate_ready_to_run(self): } if np.any([len(all_groups[group]) == 0 for group in all_groups]): - warnings.warn("The following input groups have not been loaded:\n" - + ", ".join([ - g for g in all_groups if len(all_groups[g]) == 0 - ]) - + "\n" - + "They are set to default values." - ) self.load_default_groups() + if self.structure is None: raise AssertionError( "Structure not set; set it via job.structure = " From e449ae76c8f79b1fba0f92262c9dbd37e32c658a Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Thu, 21 May 2020 20:22:36 +0200 Subject: [PATCH 16/19] Use diff_data to store spin_up - spin_down, plus other review suggestions --- pyiron/sphinx/base.py | 12 ++++--- pyiron/sphinx/volumetric_data.py | 62 ++++++-------------------------- 2 files changed, 19 insertions(+), 55 deletions(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index 247ec8b13..135751cd1 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -1248,9 +1248,11 @@ def get_charge_density(self): Gets the charge density from the hdf5 file. This value is normalized by the volume Returns: - atomistics.volumetric.generic.VolumetricData instance + pyiron.atomistics.volumetric.generic.VolumetricData """ - if not self.status.finished: + if self.status.finished not in [ + "finished", "warning", "not_converged" + ]: return else: with self.project_hdf5.open("output/generic") as ho: @@ -1264,9 +1266,11 @@ def get_electrostatic_potential(self): Gets the electrostatic potential from the hdf5 file. Returns: - atomistics.volumetric.generic.VolumetricData instance + pyiron.atomistics.volumetric.generic.VolumetricData """ - if not self.status.finished: + if self.status.finished not in [ + "finished", "warning", "not_converged" + ]: return else: with self.project_hdf5.open("output/generic") as ho: diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index 3c95ce1b2..beea97ccb 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -26,21 +26,25 @@ scipy.constants.angstrom ) + class SphinxVolumetricData(VolumetricData): """ - General class for parsing and manipulating volumetric static within Sphinx. The basic idea of the Base class is - adapted from the pymatgen vasp VolumetricData class + General class for parsing and manipulating volumetric static within Sphinx. + + The basic idea of the Base class is adapted from the pymatgen vasp + VolumetricData class: http://pymatgen.org/_modules/pymatgen/io/vasp/outputs.html#VolumetricData """ + def __init__(self): super(SphinxVolumetricData, self).__init__() self.atoms = None self._diff_data = None self._total_data = None - self.is_spin_polarized = False + def from_file(self, filename, normalize=True): """ @@ -57,11 +61,11 @@ def from_file(self, filename, normalize=True): ) except (ValueError, IndexError, TypeError): raise ValueError("Unable to parse file: {}".format(filename)) + self._total_data = vol_data_list[0] if len(vol_data_list) == 2: - self.is_spin_polarized = True - self._total_data = vol_data_list - else: - self._total_data = vol_data_list[0] + self._total_data = vol_data_list[0] + vol_data_list[1] + self._diff_data = vol_data_list[0] - vol_data_list[1] + @staticmethod def _read_vol_data(filename, normalize=True): @@ -183,47 +187,3 @@ def from_hdf(self, hdf5, group_name="volumetric_data"): self.is_spin_polarized = True if "diff" in hdf_vd.list_nodes(): self._diff_data = hdf_vd["diff"] - - def get_average_along_axis(self, ind=2): - """ - Take a planar average of the volumetric data along the specified axis. - - http://pymatgen.org/_modules/pymatgen/io/vasp/outputs.html#VolumetricData.get_average_along_axis - - *Overrides generic class method to handle spin-polarization - - Args: - ind (int): Index of axis (0, 1 and 2 for the x, y, and z axis respectively) - - Returns: - if self.is_spin_polarized: - (numpy.ndarray, numpy.ndarray): 1D vectors with the laterally - averaged values of the volumetric data for spin up & down - channels - if not self.is_spin_polarized: - numpy.ndarray: 1D vector with the laterally averaged values of - the volumetric data - """ - if self.is_spin_polarized: - if ind == 0: - return ( - np.average(np.average(self._total_data[0], axis=1), 1), - np.average(np.average(self._total_data[1], axis=1), 1) - ) - elif ind == 1: - return ( - np.average(np.average(self._total_data[0], axis=0), 1), - np.average(np.average(self._total_data[1], axis=0), 1) - ) - else: - return ( - np.average(np.average(self._total_data[0], axis=0), 0), - np.average(np.average(self._total_data[1], axis=0), 0) - ) - else: - if ind == 0: - return np.average(np.average(self._total_data, axis=1), 1) - elif ind == 1: - return np.average(np.average(self._total_data, axis=0), 1) - else: - return np.average(np.average(self._total_data, axis=0), 0) \ No newline at end of file From e0a932b4fdf9d321c3f75327049c0d611b59a945 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Thu, 21 May 2020 20:26:51 +0200 Subject: [PATCH 17/19] Remove random whitespace --- pyiron/sphinx/volumetric_data.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyiron/sphinx/volumetric_data.py b/pyiron/sphinx/volumetric_data.py index beea97ccb..1d28a076a 100644 --- a/pyiron/sphinx/volumetric_data.py +++ b/pyiron/sphinx/volumetric_data.py @@ -30,7 +30,7 @@ class SphinxVolumetricData(VolumetricData): """ General class for parsing and manipulating volumetric static within Sphinx. - + The basic idea of the Base class is adapted from the pymatgen vasp VolumetricData class: From 531e55fe7e47ad15748247848ad0a8780c80eb95 Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Fri, 22 May 2020 20:43:03 +0200 Subject: [PATCH 18/19] Move volumetric data to hdf/output and bugfix --- pyiron/sphinx/base.py | 23 ++++++++++++----------- 1 file changed, 12 insertions(+), 11 deletions(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index 135751cd1..885be5db4 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -439,7 +439,7 @@ def load_basis_group(self): """ self.input.sphinx.basis.setdefault("eCut", self.input["EnCut"]/RYDBERG_TO_EV) self.input.sphinx.basis.setdefault("kPoint", Group()) - if "KpointCoords" is not None: + if self.input["KpointCoords"] is not None: self.input.sphinx.basis.kPoint.setdefault( "coords", np.array(self.input["KpointCoords"]) ) @@ -1255,7 +1255,7 @@ def get_charge_density(self): ]: return else: - with self.project_hdf5.open("output/generic") as ho: + with self.project_hdf5.open("output") as ho: cd_obj = SphinxVolumetricData() cd_obj.from_hdf(ho, "charge_density") cd_obj.atoms = self.get_structure(-1) @@ -1273,7 +1273,7 @@ def get_electrostatic_potential(self): ]: return else: - with self.project_hdf5.open("output/generic") as ho: + with self.project_hdf5.open("output") as ho: es_obj = SphinxVolumetricData() es_obj.from_hdf(ho, "electrostatic_potential") es_obj.atoms = self.get_structure(-1) @@ -2355,6 +2355,14 @@ def to_hdf(self, hdf, force_update=False): hdf5_sphinx["bands_eigen_values_initial"] = self._parse_dict[ "bands_eigen_values_initial" ] + if self.electrostatic_potential.total_data is not None: + self.electrostatic_potential.to_hdf( + hdf5_output, group_name="electrostatic_potential" + ) + if self.charge_density.total_data is not None: + self.charge_density.to_hdf( + hdf5_output, group_name="charge_density" + ) with hdf5_output.open("generic") as hdf5_generic: if "dft" not in hdf5_generic.list_groups(): hdf5_generic.create_group("dft") @@ -2420,14 +2428,7 @@ def to_hdf(self, hdf, force_update=False): elif len(self._parse_dict["scf_convergence"]) == 1: hdf5_generic["cells"] = np.array( [self._job.structure.cell]) - if self.electrostatic_potential.total_data is not None: - self.electrostatic_potential.to_hdf( - hdf5_generic, group_name="electrostatic_potential" - ) - if self.charge_density.total_data is not None: - self.charge_density.to_hdf( - hdf5_generic, group_name="charge_density" - ) + def from_hdf(self, hdf): """ From 1c2cb94462f511845e991fdb44bfdaaca2d6414c Mon Sep 17 00:00:00 2001 From: Michael Ashton Date: Fri, 22 May 2020 20:49:26 +0200 Subject: [PATCH 19/19] self.status not self.status.finished --- pyiron/sphinx/base.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyiron/sphinx/base.py b/pyiron/sphinx/base.py index 885be5db4..d852f5437 100644 --- a/pyiron/sphinx/base.py +++ b/pyiron/sphinx/base.py @@ -1250,7 +1250,7 @@ def get_charge_density(self): Returns: pyiron.atomistics.volumetric.generic.VolumetricData """ - if self.status.finished not in [ + if self.status not in [ "finished", "warning", "not_converged" ]: return @@ -1268,7 +1268,7 @@ def get_electrostatic_potential(self): Returns: pyiron.atomistics.volumetric.generic.VolumetricData """ - if self.status.finished not in [ + if self.status not in [ "finished", "warning", "not_converged" ]: return