From 4e13663f1d5d9e641002421bdf67cfcaf0e1f467 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sat, 22 Jun 2024 13:01:38 -0400 Subject: [PATCH 01/13] Initial update, SOC PROCAR parsing now working --- pymatgen/io/vasp/outputs.py | 94 ++++++++++++++++++++++++++++++------- 1 file changed, 77 insertions(+), 17 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index ab9721aba0d..bc49f0b032a 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -3785,7 +3785,7 @@ def get_alpha(self) -> VolumetricData: return VolumetricData(self.structure, alpha_data) -class Procar: +class Procar(MSONable): """ PROCAR file reader. @@ -3801,10 +3801,26 @@ class Procar: nions (int): Number of ions. """ - def __init__(self, filename: PathLike) -> None: + def __init__(self, filename: Union[PathLike, list[PathLike]], normalise=True) -> None: + """ + Args: + filename: The path to PROCAR(.gz) file to read, or list of paths. + normalise: Whether to normalise the summed projections for every band to 1, or not. (Default: True) + """ + # get PROCAR filenames list to parse: + filenames = [filename] if isinstance(filename, (str, Path)) else filename + self.read(filenames[0]) + self.normalise = normalise + + def read(self, filename: PathLike, parsed_kpoints=None): """ + Main function for reading in the PROCAR projections data. + Args: - filename: The PROCAR to read. + filename: Path to PROCAR file to read. + parsed_kpoints: + set of tuples of already-parsed kpoints (e.g. from multiple zero-weighted bandstructure + calculations), to ensure redundant/duplicate parsing. """ headers = None @@ -3813,10 +3829,10 @@ def __init__(self, filename: PathLike) -> None: kpoint_expr = re.compile(r"^k-point\s+(\d+).*weight = ([0-9\.]+)") band_expr = re.compile(r"^band\s+(\d+)") ion_expr = re.compile(r"^ion.*") + total_expr = re.compile(r"^tot.*") expr = re.compile(r"^([0-9]+)\s+") current_kpoint = 0 current_band = 0 - done = False spin = Spin.down n_kpoints = None @@ -3826,13 +3842,39 @@ def __init__(self, filename: PathLike) -> None: headers = None data: dict[Spin, np.ndarray] | None = None phase_factors: dict[Spin, np.ndarray] | None = None + xyz_data: dict[str, np.ndarray] | None = None # 'x'/'y'/'z' as keys for SOC projections dict + xyz_phase_factors: dict[str, np.ndarray] | None = None # 'x'/'y'/'z' as keys for SOC projections dict + + # first dynamically determine whether PROCAR is SOC or not; SOC PROCARs have 4 lists of projections ( + # total and x,y,z) for each band, while non-SOC have only 1 list of projections: + tot_count = 0 + band_count = 0 + for line in file_handle: + if total_expr.match(line): + tot_count += 1 + elif band_expr.match(line): + band_count += 1 + if band_count == 2: + break + + file_handle.seek(0) # reset file handle to beginning + if tot_count == 1: + self.is_soc = False + elif tot_count == 4: + self.is_soc = True + else: + raise ValueError( + "Number of lines starting with 'tot' in PROCAR does not match expected values (4x or 1x number of " + "lines with 'band'), indicating a corrupted file!" + ) for line in file_handle: line = line.strip() if band_expr.match(line): match = band_expr.match(line) current_band = int(match[1]) - 1 # type: ignore[index] - done = False + # keep track of parsed projections for each band (1x w/non-SOC, 4x w/SOC): + proj_data_parsed_for_band = 0 elif kpoint_expr.match(line): match = kpoint_expr.match(line) @@ -3840,7 +3882,7 @@ def __init__(self, filename: PathLike) -> None: weights[current_kpoint] = float(match[2]) # type: ignore[index] if current_kpoint == 0: spin = Spin.up if spin == Spin.down else Spin.down - done = False + proj_data_parsed_for_band = 0 elif headers is None and ion_expr.match(line): headers = line.split() @@ -3848,10 +3890,12 @@ def __init__(self, filename: PathLike) -> None: headers.pop(-1) data = defaultdict(lambda: np.zeros((n_kpoints, n_bands, n_ions, len(headers)))) - phase_factors = defaultdict( lambda: np.full((n_kpoints, n_bands, n_ions, len(headers)), np.nan, dtype=np.complex128) ) + if self.is_soc: + xyz_data = data.copy() # dict keys are now "x", "y", "z" rather than Spin.up/down + xyz_phase_factors = phase_factors.copy() elif expr.match(line): tokens = line.split() @@ -3860,11 +3904,17 @@ def __init__(self, filename: PathLike) -> None: num_data = np.array([float(t) for t in tokens[: len(headers)]]) assert phase_factors is not None - if not done: + if proj_data_parsed_for_band == 0: assert data is not None data[spin][current_kpoint, current_band, index, :] = num_data - elif len(tokens) > len(headers): + elif self.is_soc: + assert xyz_data is not None + xyz_data[{1: "x", 2: "y", 3: "z"}[proj_data_parsed_for_band]][ + current_kpoint, current_band, index, : + ] = num_data + + elif len(tokens) > len(headers): # TODO: Need to be able to handle this too # New format of PROCAR (VASP 5.4.4) num_data = np.array([float(t) for t in tokens[: 2 * len(headers)]]) for orb in range(len(headers)): @@ -3877,8 +3927,10 @@ def __init__(self, filename: PathLike) -> None: else: phase_factors[spin][current_kpoint, current_band, index, :] += 1j * num_data - elif line.startswith("tot"): - done = True + elif total_expr.match(line): + proj_data_parsed_for_band += 1 + if proj_data_parsed_for_band > 4: + raise RuntimeError("Error in PROCAR parsing; corrupted file?") elif preamble_expr.match(line): match = preamble_expr.match(line) @@ -3895,9 +3947,13 @@ def __init__(self, filename: PathLike) -> None: self.orbitals = headers self.data = data self.phase_factors = phase_factors + if self.is_soc: + self.xyz_data = xyz_data + self.xyz_phase_factors = xyz_phase_factors def get_projection_on_elements(self, structure: Structure) -> dict[Spin, list]: - """Get a dict of projections on elements. + """ + Get a dict of projections on elements. Args: structure (Structure): Input structure. @@ -3910,10 +3966,13 @@ def get_projection_on_elements(self, structure: Structure) -> dict[Spin, list]: assert self.nbands is not None assert self.nions is not None - dico: dict[Spin, list] = {} - for spin in self.data: - dico[spin] = [[defaultdict(float) for _ in range(self.nkpoints)] for _ in range(self.nbands)] - + dico: dict[Spin, list] = { + spin: [ + [defaultdict(float) for _ in range(self.nkpoints)] + for _ in range(self.nbands) + ] + for spin in self.data + } for iat in range(self.nions): name = structure.species[iat].symbol for spin, data in self.data.items(): @@ -3923,7 +3982,8 @@ def get_projection_on_elements(self, structure: Structure) -> dict[Spin, list]: return dico def get_occupation(self, atom_index: int, orbital: str) -> dict: - """Get the occupation for a particular orbital of a particular atom. + """ + Get the occupation for a particular orbital of a particular atom. Args: atom_num (int): Index of atom in the PROCAR. It should be noted From 27cf21915af88c34a4c297a6fb14752f2dc1c43f Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sat, 22 Jun 2024 14:57:42 -0400 Subject: [PATCH 02/13] Allow parsing multiple files, handle combining etc --- pymatgen/io/vasp/outputs.py | 222 ++++++++++++++++++++++++++++++++---- 1 file changed, 198 insertions(+), 24 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index bc49f0b032a..c9740b2d235 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -16,6 +16,7 @@ from glob import glob from io import StringIO from pathlib import Path +from tqdm import tqdm from typing import TYPE_CHECKING, cast import numpy as np @@ -3787,6 +3788,7 @@ def get_alpha(self) -> VolumetricData: class Procar(MSONable): """ + PROCAR file reader. Attributes: @@ -3799,6 +3801,7 @@ class Procar(MSONable): nbands (int): Number of bands. nkpoints (int): Number of k-points. nions (int): Number of ions. + nspins (int): Number of spins. """ def __init__(self, filename: Union[PathLike, list[PathLike]], normalise=True) -> None: @@ -3809,10 +3812,134 @@ def __init__(self, filename: Union[PathLike, list[PathLike]], normalise=True) -> """ # get PROCAR filenames list to parse: filenames = [filename] if isinstance(filename, (str, Path)) else filename - self.read(filenames[0]) + self.nions = None # used to check for consistency in files later + self.nspins = None # used to check for consistency in files later + self.is_soc = None # used to check for consistency in files later + self.orbitals = None # used to check for consistency in files later + self.read(filenames) self.normalise = normalise + # TODO: Normalise here or in code + + def read(self, filenames: list[PathLike]): + """ + Read in PROCAR projections data, possibly from multiple files. + + Args: + filenames: List of PROCAR files to read. + """ + parsed_kpoints = None + occupancies_list, kpoints_list, weights_list = [], [], [] + eigenvalues_list, data_list, xyz_data_list = [], [], [] + phase_factors_list, xyz_phase_factors_list = [], [] + for filename in tqdm(filenames, desc='Reading PROCARs', unit='file', disable=len(filenames) == 1): + kpoints, weights, eigenvalues, occupancies, data, phase_factors, xyz_data, xyz_phase_factors = self._read( + filename, parsed_kpoints=parsed_kpoints + ) # TODO: Quick check parsed_kpoints working as expected + + # Append to respective lists + occupancies_list.append(occupancies) + kpoints_list.append(kpoints) + weights_list.append(weights) + eigenvalues_list.append(eigenvalues) + data_list.append(data) + xyz_data_list.append(xyz_data) + phase_factors_list.append(phase_factors) + xyz_phase_factors_list.append(xyz_phase_factors) + + # Combine arrays along the kpoints axis: + # nbands (axis = 2) could differ between arrays, so set missing values to zero: + max_nbands = max(eig_dict[Spin.up].shape[1] for eig_dict in eigenvalues_list) + for dict_array_list in [ + occupancies_list, eigenvalues_list, data_list, xyz_data_list, phase_factors_list, xyz_phase_factors_list + ]: + for i, dict_array in enumerate(dict_array_list): + if dict_array: + for spin, array in dict_array.items(): + if array.shape[1] < max_nbands: + if len(array.shape) == 2: # occupancies, eigenvalues + array_list[i] = np.pad( + array, + ((0, 0), (0, max_nbands - arr.shape[2])), + mode='constant', + ) + elif len(array.shape) == 4: # data, phase_factors + array_list[i] = np.pad( + arr, + ( + (0, 0), + (0, max_nbands - arr.shape[2]), + (0, 0), + (0, 0), + ), + mode='constant', + ) + elif len(arr.shape) == 5: # xyz_data, xyz_phase_factors + array_list[i] = np.pad( + arr, + ( + (0, 0), + (0, max_nbands - arr.shape[2]), + (0, 0), + (0, 0), + (0, 0), + ), + mode='constant', + ) + else: + raise ValueError('Unexpected array shape encountered!') + + + # set nbands, nkpoints, and other attributes: + self.nbands = max_nbands + self.kpoints = np.concatenate(kpoints_list, axis=0) + self.nkpoints = len(self.kpoints) + self.occupancies = { + spin: np.concatenate([occupancies[spin] for occupancies in occupancies_list], axis=0) + for spin in occupancies_list[0].keys() + } + self.eigenvalues = { + spin: np.concatenate([eigenvalues[spin] for eigenvalues in eigenvalues_list], axis=0) + for spin in eigenvalues_list[0].keys() + } + self.weights = np.concatenate(weights_list, axis=0) + self.data = { + spin: np.concatenate([data[spin] for data in data_list], axis=0) + for spin in data_list[0].keys() + } + self.phase_factors = { + spin: np.concatenate([phase_factors[spin] for phase_factors in phase_factors_list], axis=0) + for spin in phase_factors_list[0].keys() + } + if self.is_soc: + self.xyz_data = { + key: np.concatenate([xyz_data[key] for xyz_data in xyz_data_list], axis=0) + for key in xyz_data_list[0].keys() + } + self.xyz_phase_factors = { + key: np.concatenate([xyz_phase_factors[key] for xyz_phase_factors in xyz_phase_factors_list], axis=0) + for key in xyz_phase_factors_list[0].keys() + } + else: + self.xyz_data = self.xyz_phase_factors = None + + + def _parse_kpoint_line(self, line): + """ + Parse k-point vector from a PROCAR line. - def read(self, filename: PathLike, parsed_kpoints=None): + Sometimes VASP outputs the kpoints joined together like + '0.00000000-0.50000000-0.50000000' when there are negative signs, + so need to be able to recognise and handle this. + """ + fields = line.split() + kpoint_fields = fields[3:fields.index("weight")] + kpoint_fields = [" -".join(field.split("-")).split() for field in kpoint_fields] + kpoint_fields = [val for sublist in kpoint_fields for val in sublist] # flatten + + return tuple(round(float(val), 5) for val in kpoint_fields) # tuple to make it hashable, + # rounded to 5 decimal places to ensure proper kpoint matching + + def _read(self, filename: PathLike, parsed_kpoints=None): """ Main function for reading in the PROCAR projections data. @@ -3822,9 +3949,10 @@ def read(self, filename: PathLike, parsed_kpoints=None): set of tuples of already-parsed kpoints (e.g. from multiple zero-weighted bandstructure calculations), to ensure redundant/duplicate parsing. """ - headers = None + if parsed_kpoints is None: + parsed_kpoints = set() - with zopen(filename, mode="rt") as file_handle: + with (zopen(filename, mode="rt") as file_handle): preamble_expr = re.compile(r"# of k-points:\s*(\d+)\s+# of bands:\s*(\d+)\s+# of ions:\s*(\d+)") kpoint_expr = re.compile(r"^k-point\s+(\d+).*weight = ([0-9\.]+)") band_expr = re.compile(r"^band\s+(\d+)") @@ -3833,17 +3961,22 @@ def read(self, filename: PathLike, parsed_kpoints=None): expr = re.compile(r"^([0-9]+)\s+") current_kpoint = 0 current_band = 0 - spin = Spin.down + spin = Spin.down # switched to Spin.up for first block n_kpoints = None + kpoints: list[tuple[float, float, float]] = [] n_bands = None n_ions = None - weights: list[float] = [] + weights: np.ndarray[float] | None = None headers = None data: dict[Spin, np.ndarray] | None = None + eigenvalues: dict[Spin, np.ndarray] | None = None + occupancies: dict[Spin, np.ndarray] | None = None phase_factors: dict[Spin, np.ndarray] | None = None xyz_data: dict[str, np.ndarray] | None = None # 'x'/'y'/'z' as keys for SOC projections dict xyz_phase_factors: dict[str, np.ndarray] | None = None # 'x'/'y'/'z' as keys for SOC projections dict + # keep track of parsed kpoints, to avoid redundant/duplicate parsing with multiple PROCARs: + this_procar_parsed_kpoints = set() # set of tuples of parsed (kvectors, 0/1 for Spin.up/down) for this PROCAR # first dynamically determine whether PROCAR is SOC or not; SOC PROCARs have 4 lists of projections ( # total and x,y,z) for each band, while non-SOC have only 1 list of projections: @@ -3859,29 +3992,51 @@ def read(self, filename: PathLike, parsed_kpoints=None): file_handle.seek(0) # reset file handle to beginning if tot_count == 1: - self.is_soc = False + is_soc = False elif tot_count == 4: - self.is_soc = True + is_soc = True else: raise ValueError( "Number of lines starting with 'tot' in PROCAR does not match expected values (4x or 1x number of " "lines with 'band'), indicating a corrupted file!" ) + if self.is_soc is not None and self.is_soc != is_soc: + raise ValueError("Mismatch in SOC setting (LSORBIT) in supplied PROCARs!") + self.is_soc = is_soc + skipping_kpoint = False # true when skipping projections for a previously-parsed kpoint for line in file_handle: line = line.strip() - if band_expr.match(line): - match = band_expr.match(line) - current_band = int(match[1]) - 1 # type: ignore[index] - # keep track of parsed projections for each band (1x w/non-SOC, 4x w/SOC): - proj_data_parsed_for_band = 0 + if kpoint_expr.match(line): + kvec = self._parse_kpoint_line(line) + + if (kvec not in parsed_kpoints and + (kvec, {Spin.down: 0, Spin.up:1}[spin]) not in this_procar_parsed_kpoints): + this_procar_parsed_kpoints.add((kvec, {Spin.down: 0, Spin.up:1}[spin])) + kpoints.append(kvec) + skipping_kpoint = False + else: # skip ahead to next kpoint: + skipping_kpoint = True + continue - elif kpoint_expr.match(line): match = kpoint_expr.match(line) current_kpoint = int(match[1]) - 1 # type: ignore[index] - weights[current_kpoint] = float(match[2]) # type: ignore[index] if current_kpoint == 0: spin = Spin.up if spin == Spin.down else Spin.down + if spin == Spin.up: + weights[current_kpoint] = float(match[2]) # record k-weight only once + proj_data_parsed_for_band = 0 + + elif skipping_kpoint: + continue + + elif band_expr.match(line): + match = band_expr.match(line) + current_band = int(match[1]) - 1 # type: ignore[index] + tokens = line.split() + eigenvalues[spin][current_kpoint, current_band] = float(tokens[4]) + occupancies[spin][current_kpoint, current_band] = float(tokens[-1]) + # keep track of parsed projections for each band (1x w/non-SOC, 4x w/SOC): proj_data_parsed_for_band = 0 elif headers is None and ion_expr.match(line): @@ -3936,20 +4091,39 @@ def read(self, filename: PathLike, parsed_kpoints=None): match = preamble_expr.match(line) assert match is not None n_kpoints = int(match[1]) + weights = np.zeros(n_kpoints) n_bands = int(match[2]) + eigenvalues = defaultdict(lambda: np.zeros((n_kpoints, n_bands))) + occupancies = defaultdict(lambda: np.zeros((n_kpoints, n_bands))) n_ions = int(match[3]) - weights = np.zeros(n_kpoints) - self.nkpoints = n_kpoints - self.nbands = n_bands - self.nions = n_ions - self.weights = weights + if self.nions is not None and self.nions != n_ions: # parsing multiple PROCARs but nions mismatch! + raise ValueError(f'Mismatch in number of ions in supplied PROCARs: ({n_ions} vs {self.nions})!') + + nbands = n_bands + self.nions = n_ions # attributes that should be consistent between multiple files are set here + if self.orbitals is not None and self.orbitals != headers: # multiple PROCARs but orbitals mismatch! + raise ValueError(f'Mismatch in orbital headers in supplied PROCARs: {headers} vs {self.orbitals}!') self.orbitals = headers - self.data = data - self.phase_factors = phase_factors + if self.nspins is not None and self.nspins != len(data): # parsing multiple PROCARs but nspins mismatch! + raise ValueError('Mismatch in number of spin channels in supplied PROCARs!') + self.nspins = len(data) + + # chop off emtpy kpoints in arrays and redetermine nkpoints as we may have skipped previously-parsed kpoints + nkpoints = current_kpoint + 1 + weights = np.array(weights[: nkpoints]) + data = {spin: data[spin][: nkpoints] for spin in data} + eigenvalues = {spin: eigenvalues[spin][: nkpoints] for spin in eigenvalues} + occupancies = {spin: occupancies[spin][: nkpoints] for spin in occupancies} + phase_factors = {spin: phase_factors[spin][: nkpoints] for spin in phase_factors} if self.is_soc: - self.xyz_data = xyz_data - self.xyz_phase_factors = xyz_phase_factors + xyz_data = {spin: xyz_data[spin][: nkpoints] for spin in xyz_data} + xyz_phase_factors = {spin: xyz_phase_factors[spin][: nkpoints] for spin in xyz_phase_factors} + + # Update the parsed kpoints + parsed_kpoints.update({kvec_spin_tuple[0] for kvec_spin_tuple in this_procar_parsed_kpoints}) + + return kpoints, weights, eigenvalues, occupancies, data, phase_factors, xyz_data, xyz_phase_factors def get_projection_on_elements(self, structure: Structure) -> dict[Spin, list]: """ From 4f25129c837c750e0eb367d4eb082e19da209e9d Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sat, 22 Jun 2024 15:54:04 -0400 Subject: [PATCH 03/13] Tidy up, all current pmg tests passing --- pymatgen/io/vasp/outputs.py | 59 +++++++++++++++++------------------ tests/io/vasp/test_outputs.py | 1 + 2 files changed, 29 insertions(+), 31 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index c9740b2d235..599030464e2 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -3788,7 +3788,8 @@ def get_alpha(self) -> VolumetricData: class Procar(MSONable): """ - + # TODO: Test parsing speeds with easyunfold vs old vs new pymatgen + # TODO: Update docstring to mention easyunfold PROCAR file reader. Attributes: @@ -3830,9 +3831,9 @@ def read(self, filenames: list[PathLike]): parsed_kpoints = None occupancies_list, kpoints_list, weights_list = [], [], [] eigenvalues_list, data_list, xyz_data_list = [], [], [] - phase_factors_list, xyz_phase_factors_list = [], [] + phase_factors_list = [] for filename in tqdm(filenames, desc='Reading PROCARs', unit='file', disable=len(filenames) == 1): - kpoints, weights, eigenvalues, occupancies, data, phase_factors, xyz_data, xyz_phase_factors = self._read( + kpoints, weights, eigenvalues, occupancies, data, phase_factors, xyz_data = self._read( filename, parsed_kpoints=parsed_kpoints ) # TODO: Quick check parsed_kpoints working as expected @@ -3844,13 +3845,12 @@ def read(self, filenames: list[PathLike]): data_list.append(data) xyz_data_list.append(xyz_data) phase_factors_list.append(phase_factors) - xyz_phase_factors_list.append(xyz_phase_factors) # Combine arrays along the kpoints axis: # nbands (axis = 2) could differ between arrays, so set missing values to zero: max_nbands = max(eig_dict[Spin.up].shape[1] for eig_dict in eigenvalues_list) for dict_array_list in [ - occupancies_list, eigenvalues_list, data_list, xyz_data_list, phase_factors_list, xyz_phase_factors_list + occupancies_list, eigenvalues_list, data_list, xyz_data_list, phase_factors_list ]: for i, dict_array in enumerate(dict_array_list): if dict_array: @@ -3873,7 +3873,7 @@ def read(self, filenames: list[PathLike]): ), mode='constant', ) - elif len(arr.shape) == 5: # xyz_data, xyz_phase_factors + elif len(arr.shape) == 5: # xyz_data array_list[i] = np.pad( arr, ( @@ -3915,12 +3915,8 @@ def read(self, filenames: list[PathLike]): key: np.concatenate([xyz_data[key] for xyz_data in xyz_data_list], axis=0) for key in xyz_data_list[0].keys() } - self.xyz_phase_factors = { - key: np.concatenate([xyz_phase_factors[key] for xyz_phase_factors in xyz_phase_factors_list], axis=0) - for key in xyz_phase_factors_list[0].keys() - } else: - self.xyz_data = self.xyz_phase_factors = None + self.xyz_data = None def _parse_kpoint_line(self, line): @@ -3952,7 +3948,7 @@ def _read(self, filename: PathLike, parsed_kpoints=None): if parsed_kpoints is None: parsed_kpoints = set() - with (zopen(filename, mode="rt") as file_handle): + with zopen(filename, mode="rt") as file_handle: preamble_expr = re.compile(r"# of k-points:\s*(\d+)\s+# of bands:\s*(\d+)\s+# of ions:\s*(\d+)") kpoint_expr = re.compile(r"^k-point\s+(\d+).*weight = ([0-9\.]+)") band_expr = re.compile(r"^band\s+(\d+)") @@ -3974,7 +3970,6 @@ def _read(self, filename: PathLike, parsed_kpoints=None): occupancies: dict[Spin, np.ndarray] | None = None phase_factors: dict[Spin, np.ndarray] | None = None xyz_data: dict[str, np.ndarray] | None = None # 'x'/'y'/'z' as keys for SOC projections dict - xyz_phase_factors: dict[str, np.ndarray] | None = None # 'x'/'y'/'z' as keys for SOC projections dict # keep track of parsed kpoints, to avoid redundant/duplicate parsing with multiple PROCARs: this_procar_parsed_kpoints = set() # set of tuples of parsed (kvectors, 0/1 for Spin.up/down) for this PROCAR @@ -4005,24 +4000,29 @@ def _read(self, filename: PathLike, parsed_kpoints=None): self.is_soc = is_soc skipping_kpoint = False # true when skipping projections for a previously-parsed kpoint + ion_line_count = 0 # printed twice when phase factors present for line in file_handle: line = line.strip() + if ion_expr.match(line): + ion_line_count += 1 + if kpoint_expr.match(line): kvec = self._parse_kpoint_line(line) + match = kpoint_expr.match(line) + current_kpoint = int(match[1]) - 1 # type: ignore[index] + if current_kpoint == 0: + spin = Spin.up if spin == Spin.down else Spin.down if (kvec not in parsed_kpoints and (kvec, {Spin.down: 0, Spin.up:1}[spin]) not in this_procar_parsed_kpoints): this_procar_parsed_kpoints.add((kvec, {Spin.down: 0, Spin.up:1}[spin])) - kpoints.append(kvec) skipping_kpoint = False + if spin == Spin.up: + kpoints.append(kvec) # only add once else: # skip ahead to next kpoint: skipping_kpoint = True continue - match = kpoint_expr.match(line) - current_kpoint = int(match[1]) - 1 # type: ignore[index] - if current_kpoint == 0: - spin = Spin.up if spin == Spin.down else Spin.down if spin == Spin.up: weights[current_kpoint] = float(match[2]) # record k-weight only once proj_data_parsed_for_band = 0 @@ -4031,6 +4031,7 @@ def _read(self, filename: PathLike, parsed_kpoints=None): continue elif band_expr.match(line): + ion_line_count = 0 # printed a second time when phase factors present match = band_expr.match(line) current_band = int(match[1]) - 1 # type: ignore[index] tokens = line.split() @@ -4050,7 +4051,6 @@ def _read(self, filename: PathLike, parsed_kpoints=None): ) if self.is_soc: xyz_data = data.copy() # dict keys are now "x", "y", "z" rather than Spin.up/down - xyz_phase_factors = phase_factors.copy() elif expr.match(line): tokens = line.split() @@ -4063,13 +4063,12 @@ def _read(self, filename: PathLike, parsed_kpoints=None): assert data is not None data[spin][current_kpoint, current_band, index, :] = num_data - elif self.is_soc: + elif self.is_soc and proj_data_parsed_for_band < 4: + proj_direction = {1: "x", 2: "y", 3: "z"}[proj_data_parsed_for_band] assert xyz_data is not None - xyz_data[{1: "x", 2: "y", 3: "z"}[proj_data_parsed_for_band]][ - current_kpoint, current_band, index, : - ] = num_data + xyz_data[proj_direction][current_kpoint, current_band, index, :] = num_data - elif len(tokens) > len(headers): # TODO: Need to be able to handle this too + elif len(tokens) > len(headers): # note no xyz projected phase factors with SOC # New format of PROCAR (VASP 5.4.4) num_data = np.array([float(t) for t in tokens[: 2 * len(headers)]]) for orb in range(len(headers)): @@ -4084,17 +4083,16 @@ def _read(self, filename: PathLike, parsed_kpoints=None): elif total_expr.match(line): proj_data_parsed_for_band += 1 - if proj_data_parsed_for_band > 4: - raise RuntimeError("Error in PROCAR parsing; corrupted file?") elif preamble_expr.match(line): match = preamble_expr.match(line) assert match is not None n_kpoints = int(match[1]) - weights = np.zeros(n_kpoints) n_bands = int(match[2]) - eigenvalues = defaultdict(lambda: np.zeros((n_kpoints, n_bands))) - occupancies = defaultdict(lambda: np.zeros((n_kpoints, n_bands))) + if eigenvalues is None: # first spin + weights = np.zeros(n_kpoints) + eigenvalues = defaultdict(lambda: np.zeros((n_kpoints, n_bands))) + occupancies = defaultdict(lambda: np.zeros((n_kpoints, n_bands))) n_ions = int(match[3]) if self.nions is not None and self.nions != n_ions: # parsing multiple PROCARs but nions mismatch! @@ -4118,12 +4116,11 @@ def _read(self, filename: PathLike, parsed_kpoints=None): phase_factors = {spin: phase_factors[spin][: nkpoints] for spin in phase_factors} if self.is_soc: xyz_data = {spin: xyz_data[spin][: nkpoints] for spin in xyz_data} - xyz_phase_factors = {spin: xyz_phase_factors[spin][: nkpoints] for spin in xyz_phase_factors} # Update the parsed kpoints parsed_kpoints.update({kvec_spin_tuple[0] for kvec_spin_tuple in this_procar_parsed_kpoints}) - return kpoints, weights, eigenvalues, occupancies, data, phase_factors, xyz_data, xyz_phase_factors + return kpoints, weights, eigenvalues, occupancies, data, phase_factors, xyz_data def get_projection_on_elements(self, structure: Structure) -> dict[Spin, list]: """ diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py index a5faadac3ca..2eec1968721 100644 --- a/tests/io/vasp/test_outputs.py +++ b/tests/io/vasp/test_outputs.py @@ -1606,6 +1606,7 @@ def test_init(self): with pytest.raises(ValueError, match="'m' is not in list"): procar.get_occupation(1, "m") assert procar.nbands == 10 + print(procar.nkpoints) assert procar.nkpoints == 10 assert procar.nions == 3 filepath = f"{VASP_OUT_DIR}/PROCAR.gz" From 73ca4a4a4a5da4225b3114c8be117703477de2bb Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sat, 22 Jun 2024 16:01:15 -0400 Subject: [PATCH 04/13] Add SOC PROCAR 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It should VASP uses 1-based indexing, but all indices are converted to 0-based here. @@ -3805,11 +3808,10 @@ class Procar(MSONable): nspins (int): Number of spins. """ - def __init__(self, filename: Union[PathLike, list[PathLike]], normalise=True) -> None: + def __init__(self, filename: Union[PathLike, list[PathLike]]) -> None: """ Args: filename: The path to PROCAR(.gz) file to read, or list of paths. - normalise: Whether to normalise the summed projections for every band to 1, or not. (Default: True) """ # get PROCAR filenames list to parse: filenames = [filename] if isinstance(filename, (str, Path)) else filename @@ -3818,8 +3820,6 @@ def __init__(self, filename: Union[PathLike, list[PathLike]], normalise=True) -> self.is_soc = None # used to check for consistency in files later self.orbitals = None # used to check for consistency in files later self.read(filenames) - self.normalise = normalise - # TODO: Normalise here or in code def read(self, filenames: list[PathLike]): """ diff --git a/tests/files/io/vasp/outputs/PROCAR.split1.gz b/tests/files/io/vasp/outputs/PROCAR.split1.gz new file mode 100644 index 0000000000000000000000000000000000000000..eade5aff211142b55bd86e03f77a199bc9e934f8 GIT binary patch literal 291468 zcmY(q1yEaG*!9~|T#LIGcPPcBK!M^8!L<~32^1&}#abvKg%Z5DyStU(?oc2|iU!x4 z{@?ez_q#KhoEegn;heMgv)A)mYtzSJVkQgteR%dlOGi`wt90?caEOD+}4X zMBcFWD|JOlqsZ8t7LgSgS8&FT!wYV|cj7 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z|H>QI>A}J^1%3<;rPaeQAGN^ed*0W2ggS*DUQ-zan4-&EWJmtTnavh)JCh1pi?s(Y zb2g@!d?1)H{R9(LFKQ67x8G;mD3F4UN(+W^sjK?Fsj8-%;*r)A-;wZqw?=4#W6HSb zy9F-1n8YuQ@nWdXR{KP|J5)AXvPq$J0o7(D6gT=g55sJ!bxm4DY2{K^_fEmrKS->; vzBi2mn|#zPgB4i9u` Date: Sat, 22 Jun 2024 16:52:37 -0400 Subject: [PATCH 06/13] Formatting --- pymatgen/io/vasp/outputs.py | 108 +++++++++++++++++----------------- tests/io/vasp/test_outputs.py | 8 +-- 2 files changed, 58 insertions(+), 58 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 990c220137b..c3ff084f92d 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -16,7 +16,6 @@ from glob import glob from io import StringIO from pathlib import Path -from tqdm import tqdm from typing import TYPE_CHECKING, cast import numpy as np @@ -25,6 +24,7 @@ from monty.os.path import zpath from monty.re import regrep from numpy.testing import assert_allclose +from tqdm import tqdm from pymatgen.core import Composition, Element, Lattice, Structure from pymatgen.core.trajectory import Trajectory @@ -3806,15 +3806,24 @@ class Procar(MSONable): nkpoints (int): Number of k-points. nions (int): Number of ions. nspins (int): Number of spins. + is_soc (bool): Whether the PROCAR contains spin-orbit coupling (LSORBIT = True) data. + kpoints (np.array): The k-points as an nd.array of shape (nkpoints, 3). + occupancies (dict): The occupancies of the bands as a dict of the form: + { spin: nd.array accessed with (k-point index, band index) } + eigenvalues (dict): The eigenvalues of the bands as a dict of the form: + { spin: nd.array accessed with (k-point index, band index) } + xyz_data (dict): The PROCAR projections data along the x,y and z magnetisation projection + directions, with is_soc = True (see VASP wiki for more info). + { 'x'/'y'/'z': nd.array accessed with (k-point index, band index, ion index, orbital index) } """ - def __init__(self, filename: Union[PathLike, list[PathLike]]) -> None: + def __init__(self, filename: PathLike | list[PathLike]): """ Args: filename: The path to PROCAR(.gz) file to read, or list of paths. """ # get PROCAR filenames list to parse: - filenames = [filename] if isinstance(filename, (str, Path)) else filename + filenames = [filename] if not isinstance(filename, list) else filename self.nions = None # used to check for consistency in files later self.nspins = None # used to check for consistency in files later self.is_soc = None # used to check for consistency in files later @@ -3832,7 +3841,7 @@ def read(self, filenames: list[PathLike]): occupancies_list, kpoints_list, weights_list = [], [], [] eigenvalues_list, data_list, xyz_data_list = [], [], [] phase_factors_list = [] - for filename in tqdm(filenames, desc='Reading PROCARs', unit='file', disable=len(filenames) == 1): + for filename in tqdm(filenames, desc="Reading PROCARs", unit="file", disable=len(filenames) == 1): kpoints, weights, eigenvalues, occupancies, data, phase_factors, xyz_data = self._read( filename, parsed_kpoints=parsed_kpoints ) # TODO: Quick check parsed_kpoints working as expected @@ -3849,45 +3858,42 @@ def read(self, filenames: list[PathLike]): # Combine arrays along the kpoints axis: # nbands (axis = 2) could differ between arrays, so set missing values to zero: max_nbands = max(eig_dict[Spin.up].shape[1] for eig_dict in eigenvalues_list) - for dict_array_list in [ - occupancies_list, eigenvalues_list, data_list, xyz_data_list, phase_factors_list - ]: - for i, dict_array in enumerate(dict_array_list): + for dict_array_list in [occupancies_list, eigenvalues_list, data_list, xyz_data_list, phase_factors_list]: + for _i, dict_array in enumerate(dict_array_list): if dict_array: - for spin, array in dict_array.items(): + for key, array in dict_array.items(): if array.shape[1] < max_nbands: if len(array.shape) == 2: # occupancies, eigenvalues - array_list[i] = np.pad( + dict_array[key] = np.pad( array, - ((0, 0), (0, max_nbands - arr.shape[2])), - mode='constant', + ((0, 0), (0, max_nbands - array.shape[2])), + mode="constant", ) elif len(array.shape) == 4: # data, phase_factors - array_list[i] = np.pad( - arr, + dict_array[key] = np.pad( + array, ( (0, 0), - (0, max_nbands - arr.shape[2]), + (0, max_nbands - array.shape[2]), (0, 0), (0, 0), ), - mode='constant', + mode="constant", ) - elif len(arr.shape) == 5: # xyz_data - array_list[i] = np.pad( - arr, + elif len(array.shape) == 5: # xyz_data + dict_array[key] = np.pad( + array, ( (0, 0), - (0, max_nbands - arr.shape[2]), + (0, max_nbands - array.shape[2]), (0, 0), (0, 0), (0, 0), ), - mode='constant', + mode="constant", ) else: - raise ValueError('Unexpected array shape encountered!') - + raise ValueError("Unexpected array shape encountered!") # set nbands, nkpoints, and other attributes: self.nbands = max_nbands @@ -3895,30 +3901,25 @@ def read(self, filenames: list[PathLike]): self.nkpoints = len(self.kpoints) self.occupancies = { spin: np.concatenate([occupancies[spin] for occupancies in occupancies_list], axis=0) - for spin in occupancies_list[0].keys() + for spin in occupancies_list[0] } self.eigenvalues = { spin: np.concatenate([eigenvalues[spin] for eigenvalues in eigenvalues_list], axis=0) - for spin in eigenvalues_list[0].keys() + for spin in eigenvalues_list[0] } self.weights = np.concatenate(weights_list, axis=0) - self.data = { - spin: np.concatenate([data[spin] for data in data_list], axis=0) - for spin in data_list[0].keys() - } + self.data = {spin: np.concatenate([data[spin] for data in data_list], axis=0) for spin in data_list[0]} self.phase_factors = { spin: np.concatenate([phase_factors[spin] for phase_factors in phase_factors_list], axis=0) - for spin in phase_factors_list[0].keys() + for spin in phase_factors_list[0] } if self.is_soc: self.xyz_data = { - key: np.concatenate([xyz_data[key] for xyz_data in xyz_data_list], axis=0) - for key in xyz_data_list[0].keys() + key: np.concatenate([xyz_data[key] for xyz_data in xyz_data_list], axis=0) for key in xyz_data_list[0] } else: self.xyz_data = None - def _parse_kpoint_line(self, line): """ Parse k-point vector from a PROCAR line. @@ -3928,7 +3929,7 @@ def _parse_kpoint_line(self, line): so need to be able to recognise and handle this. """ fields = line.split() - kpoint_fields = fields[3:fields.index("weight")] + kpoint_fields = fields[3 : fields.index("weight")] kpoint_fields = [" -".join(field.split("-")).split() for field in kpoint_fields] kpoint_fields = [val for sublist in kpoint_fields for val in sublist] # flatten @@ -3971,7 +3972,9 @@ def _read(self, filename: PathLike, parsed_kpoints=None): phase_factors: dict[Spin, np.ndarray] | None = None xyz_data: dict[str, np.ndarray] | None = None # 'x'/'y'/'z' as keys for SOC projections dict # keep track of parsed kpoints, to avoid redundant/duplicate parsing with multiple PROCARs: - this_procar_parsed_kpoints = set() # set of tuples of parsed (kvectors, 0/1 for Spin.up/down) for this PROCAR + this_procar_parsed_kpoints = ( + set() + ) # set of tuples of parsed (kvectors, 0/1 for Spin.up/down) for this PROCAR # first dynamically determine whether PROCAR is SOC or not; SOC PROCARs have 4 lists of projections ( # total and x,y,z) for each band, while non-SOC have only 1 list of projections: @@ -4013,9 +4016,11 @@ def _read(self, filename: PathLike, parsed_kpoints=None): if current_kpoint == 0: spin = Spin.up if spin == Spin.down else Spin.down - if (kvec not in parsed_kpoints and - (kvec, {Spin.down: 0, Spin.up:1}[spin]) not in this_procar_parsed_kpoints): - this_procar_parsed_kpoints.add((kvec, {Spin.down: 0, Spin.up:1}[spin])) + if ( + kvec not in parsed_kpoints + and (kvec, {Spin.down: 0, Spin.up: 1}[spin]) not in this_procar_parsed_kpoints + ): + this_procar_parsed_kpoints.add((kvec, {Spin.down: 0, Spin.up: 1}[spin])) skipping_kpoint = False if spin == Spin.up: kpoints.append(kvec) # only add once @@ -4096,26 +4101,25 @@ def _read(self, filename: PathLike, parsed_kpoints=None): n_ions = int(match[3]) if self.nions is not None and self.nions != n_ions: # parsing multiple PROCARs but nions mismatch! - raise ValueError(f'Mismatch in number of ions in supplied PROCARs: ({n_ions} vs {self.nions})!') + raise ValueError(f"Mismatch in number of ions in supplied PROCARs: ({n_ions} vs {self.nions})!") - nbands = n_bands self.nions = n_ions # attributes that should be consistent between multiple files are set here if self.orbitals is not None and self.orbitals != headers: # multiple PROCARs but orbitals mismatch! - raise ValueError(f'Mismatch in orbital headers in supplied PROCARs: {headers} vs {self.orbitals}!') + raise ValueError(f"Mismatch in orbital headers in supplied PROCARs: {headers} vs {self.orbitals}!") self.orbitals = headers if self.nspins is not None and self.nspins != len(data): # parsing multiple PROCARs but nspins mismatch! - raise ValueError('Mismatch in number of spin channels in supplied PROCARs!') + raise ValueError("Mismatch in number of spin channels in supplied PROCARs!") self.nspins = len(data) - # chop off emtpy kpoints in arrays and redetermine nkpoints as we may have skipped previously-parsed kpoints + # chop off empty kpoints in arrays and redetermine nkpoints as we may have skipped previously-parsed kpoints nkpoints = current_kpoint + 1 - weights = np.array(weights[: nkpoints]) - data = {spin: data[spin][: nkpoints] for spin in data} - eigenvalues = {spin: eigenvalues[spin][: nkpoints] for spin in eigenvalues} - occupancies = {spin: occupancies[spin][: nkpoints] for spin in occupancies} - phase_factors = {spin: phase_factors[spin][: nkpoints] for spin in phase_factors} + weights = np.array(weights[:nkpoints]) + data = {spin: data[spin][:nkpoints] for spin in data} + eigenvalues = {spin: eigenvalues[spin][:nkpoints] for spin in eigenvalues} + occupancies = {spin: occupancies[spin][:nkpoints] for spin in occupancies} + phase_factors = {spin: phase_factors[spin][:nkpoints] for spin in phase_factors} if self.is_soc: - xyz_data = {spin: xyz_data[spin][: nkpoints] for spin in xyz_data} + xyz_data = {spin: xyz_data[spin][:nkpoints] for spin in xyz_data} # Update the parsed kpoints parsed_kpoints.update({kvec_spin_tuple[0] for kvec_spin_tuple in this_procar_parsed_kpoints}) @@ -4138,11 +4142,7 @@ def get_projection_on_elements(self, structure: Structure) -> dict[Spin, list]: assert self.nions is not None dico: dict[Spin, list] = { - spin: [ - [defaultdict(float) for _ in range(self.nkpoints)] - for _ in range(self.nbands) - ] - for spin in self.data + spin: [[defaultdict(float) for _ in range(self.nkpoints)] for _ in range(self.nbands)] for spin in self.data } for iat in range(self.nions): name = structure.species[iat].symbol diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py index 2351cd73116..14c076394f5 100644 --- a/tests/io/vasp/test_outputs.py +++ b/tests/io/vasp/test_outputs.py @@ -1629,8 +1629,8 @@ def test_soc_procar(self): assert procar.occupancies[Spin.up].shape == (nk, nb) # spot check some values: - assert procar.data[Spin.up][0,1,1,0] == approx(0.095) - assert procar.data[Spin.up][0,1,1,1] == approx(0) + assert procar.data[Spin.up][0, 1, 1, 0] == approx(0.095) + assert procar.data[Spin.up][0, 1, 1, 1] == approx(0) assert procar.xyz_data["x"][0, 1, 1, 0] == approx(-0.063) assert procar.xyz_data["z"][0, 1, 1, 1] == approx(0) @@ -1650,8 +1650,8 @@ def test_multiple_procars(self): assert procar.occupancies[Spin.up].shape == (nk, nb) # spot check some values: - assert procar.data[Spin.up][0,1,1,0] == approx(0.094) - assert procar.data[Spin.up][0,1,1,1] == approx(0) + assert procar.data[Spin.up][0, 1, 1, 0] == approx(0.094) + assert procar.data[Spin.up][0, 1, 1, 1] == approx(0) assert procar.xyz_data["x"][0, 1, 1, 0] == approx(0) assert procar.xyz_data["z"][0, 1, 1, 1] == approx(0) From 824493cf8fb40b877382714d60f644d76d2bf5fd Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sat, 22 Jun 2024 16:53:46 -0400 Subject: [PATCH 07/13] Remove completed TODO --- pymatgen/io/vasp/outputs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index c3ff084f92d..aa82914b817 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -3844,7 +3844,7 @@ def read(self, filenames: list[PathLike]): for filename in tqdm(filenames, desc="Reading PROCARs", unit="file", disable=len(filenames) == 1): kpoints, weights, eigenvalues, occupancies, data, phase_factors, xyz_data = self._read( filename, parsed_kpoints=parsed_kpoints - ) # TODO: Quick check parsed_kpoints working as expected + ) # Append to respective lists occupancies_list.append(occupancies) From 028e90fdccba8a10c284b5b4c27000bbafbb9894 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sat, 22 Jun 2024 19:25:19 -0400 Subject: [PATCH 08/13] Formatting --- pymatgen/io/vasp/outputs.py | 41 +++++++++++++++++++------------------ 1 file changed, 21 insertions(+), 20 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index aa82914b817..0647617393c 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -3823,10 +3823,10 @@ def __init__(self, filename: PathLike | list[PathLike]): filename: The path to PROCAR(.gz) file to read, or list of paths. """ # get PROCAR filenames list to parse: - filenames = [filename] if not isinstance(filename, list) else filename - self.nions = None # used to check for consistency in files later - self.nspins = None # used to check for consistency in files later - self.is_soc = None # used to check for consistency in files later + filenames = filename if isinstance(filename, list) else [filename] + self.nions: int | None = None # used to check for consistency in files later + self.nspins: int | None = None # used to check for consistency in files later + self.is_soc: bool | None = None # used to check for consistency in files later self.orbitals = None # used to check for consistency in files later self.read(filenames) @@ -3859,7 +3859,7 @@ def read(self, filenames: list[PathLike]): # nbands (axis = 2) could differ between arrays, so set missing values to zero: max_nbands = max(eig_dict[Spin.up].shape[1] for eig_dict in eigenvalues_list) for dict_array_list in [occupancies_list, eigenvalues_list, data_list, xyz_data_list, phase_factors_list]: - for _i, dict_array in enumerate(dict_array_list): + for dict_array in dict_array_list: if dict_array: for key, array in dict_array.items(): if array.shape[1] < max_nbands: @@ -3914,7 +3914,7 @@ def read(self, filenames: list[PathLike]): for spin in phase_factors_list[0] } if self.is_soc: - self.xyz_data = { + self.xyz_data: dict | None = { key: np.concatenate([xyz_data[key] for xyz_data in xyz_data_list], axis=0) for key in xyz_data_list[0] } else: @@ -3966,7 +3966,7 @@ def _read(self, filename: PathLike, parsed_kpoints=None): n_ions = None weights: np.ndarray[float] | None = None headers = None - data: dict[Spin, np.ndarray] | None = None + data: dict[Spin, np.ndarray] = {} eigenvalues: dict[Spin, np.ndarray] | None = None occupancies: dict[Spin, np.ndarray] | None = None phase_factors: dict[Spin, np.ndarray] | None = None @@ -4004,6 +4004,7 @@ def _read(self, filename: PathLike, parsed_kpoints=None): skipping_kpoint = False # true when skipping projections for a previously-parsed kpoint ion_line_count = 0 # printed twice when phase factors present + proj_data_parsed_for_band = 0 # 0 for non-SOC, 1-4 for SOC/phase factors for line in file_handle: line = line.strip() if ion_expr.match(line): @@ -4028,8 +4029,8 @@ def _read(self, filename: PathLike, parsed_kpoints=None): skipping_kpoint = True continue - if spin == Spin.up: - weights[current_kpoint] = float(match[2]) # record k-weight only once + if spin == Spin.up: # record k-weight only once + weights[current_kpoint] = float(match[2]) # type: ignore[index] proj_data_parsed_for_band = 0 elif skipping_kpoint: @@ -4040,8 +4041,8 @@ def _read(self, filename: PathLike, parsed_kpoints=None): match = band_expr.match(line) current_band = int(match[1]) - 1 # type: ignore[index] tokens = line.split() - eigenvalues[spin][current_kpoint, current_band] = float(tokens[4]) - occupancies[spin][current_kpoint, current_band] = float(tokens[-1]) + eigenvalues[spin][current_kpoint, current_band] = float(tokens[4]) # type: ignore[index] + occupancies[spin][current_kpoint, current_band] = float(tokens[-1]) # type: ignore[index] # keep track of parsed projections for each band (1x w/non-SOC, 4x w/SOC): proj_data_parsed_for_band = 0 @@ -4054,8 +4055,8 @@ def _read(self, filename: PathLike, parsed_kpoints=None): phase_factors = defaultdict( lambda: np.full((n_kpoints, n_bands, n_ions, len(headers)), np.nan, dtype=np.complex128) ) - if self.is_soc: - xyz_data = data.copy() # dict keys are now "x", "y", "z" rather than Spin.up/down + if self.is_soc: # dict keys are now "x", "y", "z" rather than Spin.up/down + xyz_data = defaultdict(lambda: np.zeros((n_kpoints, n_bands, n_ions, len(headers)))) elif expr.match(line): tokens = line.split() @@ -4065,7 +4066,7 @@ def _read(self, filename: PathLike, parsed_kpoints=None): assert phase_factors is not None if proj_data_parsed_for_band == 0: - assert data is not None + assert data data[spin][current_kpoint, current_band, index, :] = num_data elif self.is_soc and proj_data_parsed_for_band < 4: @@ -4113,13 +4114,13 @@ def _read(self, filename: PathLike, parsed_kpoints=None): # chop off empty kpoints in arrays and redetermine nkpoints as we may have skipped previously-parsed kpoints nkpoints = current_kpoint + 1 - weights = np.array(weights[:nkpoints]) - data = {spin: data[spin][:nkpoints] for spin in data} - eigenvalues = {spin: eigenvalues[spin][:nkpoints] for spin in eigenvalues} - occupancies = {spin: occupancies[spin][:nkpoints] for spin in occupancies} - phase_factors = {spin: phase_factors[spin][:nkpoints] for spin in phase_factors} + weights = np.array(weights[:nkpoints]) # type: ignore[index] + data = {spin: data[spin][:nkpoints] for spin in data} # type: ignore[index] + eigenvalues = {spin: eigenvalues[spin][:nkpoints] for spin in eigenvalues} # type: ignore[union-attr,index] + occupancies = {spin: occupancies[spin][:nkpoints] for spin in occupancies} # type: ignore[union-attr,index] + phase_factors = {spin: phase_factors[spin][:nkpoints] for spin in phase_factors} # type: ignore[union-attr,index] if self.is_soc: - xyz_data = {spin: xyz_data[spin][:nkpoints] for spin in xyz_data} + xyz_data = {spin: xyz_data[spin][:nkpoints] for spin in xyz_data} # type: ignore[union-attr,index] # Update the parsed kpoints parsed_kpoints.update({kvec_spin_tuple[0] for kvec_spin_tuple in this_procar_parsed_kpoints}) From 33d3a44d21c4043e4f09d3a400257355110db1d0 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sun, 23 Jun 2024 14:59:42 -0400 Subject: [PATCH 09/13] Formatting --- pymatgen/io/vasp/outputs.py | 1 - 1 file changed, 1 deletion(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 0647617393c..6d59de22412 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -4066,7 +4066,6 @@ def _read(self, filename: PathLike, parsed_kpoints=None): assert phase_factors is not None if proj_data_parsed_for_band == 0: - assert data data[spin][current_kpoint, current_band, index, :] = num_data elif self.is_soc and proj_data_parsed_for_band < 4: From 0cf7b85dcb4514fdc6fa5103cf23e1122b184384 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Tue, 25 Jun 2024 17:30:29 -0400 Subject: [PATCH 10/13] Use `itertools.chain` for `dict_array` --- pymatgen/io/vasp/outputs.py | 73 +++++++++++++++++++------------------ 1 file changed, 37 insertions(+), 36 deletions(-) diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 6d59de22412..8e478f9d924 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -3858,42 +3858,43 @@ def read(self, filenames: list[PathLike]): # Combine arrays along the kpoints axis: # nbands (axis = 2) could differ between arrays, so set missing values to zero: max_nbands = max(eig_dict[Spin.up].shape[1] for eig_dict in eigenvalues_list) - for dict_array_list in [occupancies_list, eigenvalues_list, data_list, xyz_data_list, phase_factors_list]: - for dict_array in dict_array_list: - if dict_array: - for key, array in dict_array.items(): - if array.shape[1] < max_nbands: - if len(array.shape) == 2: # occupancies, eigenvalues - dict_array[key] = np.pad( - array, - ((0, 0), (0, max_nbands - array.shape[2])), - mode="constant", - ) - elif len(array.shape) == 4: # data, phase_factors - dict_array[key] = np.pad( - array, - ( - (0, 0), - (0, max_nbands - array.shape[2]), - (0, 0), - (0, 0), - ), - mode="constant", - ) - elif len(array.shape) == 5: # xyz_data - dict_array[key] = np.pad( - array, - ( - (0, 0), - (0, max_nbands - array.shape[2]), - (0, 0), - (0, 0), - (0, 0), - ), - mode="constant", - ) - else: - raise ValueError("Unexpected array shape encountered!") + for dict_array in itertools.chain( + occupancies_list, eigenvalues_list, data_list, xyz_data_list, phase_factors_list + ): + if dict_array: + for key, array in dict_array.items(): + if array.shape[1] < max_nbands: + if len(array.shape) == 2: # occupancies, eigenvalues + dict_array[key] = np.pad( + array, + ((0, 0), (0, max_nbands - array.shape[2])), + mode="constant", + ) + elif len(array.shape) == 4: # data, phase_factors + dict_array[key] = np.pad( + array, + ( + (0, 0), + (0, max_nbands - array.shape[2]), + (0, 0), + (0, 0), + ), + mode="constant", + ) + elif len(array.shape) == 5: # xyz_data + dict_array[key] = np.pad( + array, + ( + (0, 0), + (0, max_nbands - array.shape[2]), + (0, 0), + (0, 0), + (0, 0), + ), + mode="constant", + ) + else: + raise ValueError("Unexpected array shape encountered!") # set nbands, nkpoints, and other attributes: self.nbands = max_nbands From 4c7b8d7912e316adc895e718a609fe860b66cc7f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 17 Jul 2024 00:31:27 +0000 Subject: [PATCH 11/13] pre-commit auto-fixes --- src/pymatgen/io/vasp/outputs.py | 6 ++---- tests/io/vasp/test_outputs.py | 3 +-- 2 files changed, 3 insertions(+), 6 deletions(-) diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py index 881b0381553..81069c70d6b 100644 --- a/src/pymatgen/io/vasp/outputs.py +++ b/src/pymatgen/io/vasp/outputs.py @@ -24,8 +24,6 @@ from monty.os.path import zpath from monty.re import regrep from numpy.testing import assert_allclose -from tqdm import tqdm - from pymatgen.core import Composition, Element, Lattice, Structure from pymatgen.core.trajectory import Trajectory from pymatgen.core.units import unitized @@ -44,6 +42,7 @@ from pymatgen.util.io_utils import clean_lines, micro_pyawk from pymatgen.util.num import make_symmetric_matrix_from_upper_tri from pymatgen.util.typing import Kpoint, Tuple3Floats, Vector3D +from tqdm import tqdm if TYPE_CHECKING: from typing import Any, Callable, Literal @@ -52,9 +51,8 @@ from xml.etree.ElementTree import Element as XML_Element from numpy.typing import NDArray - from typing_extensions import Self - from pymatgen.util.typing import PathLike + from typing_extensions import Self logger = logging.getLogger(__name__) diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py index 14c076394f5..2ed33a6f24f 100644 --- a/tests/io/vasp/test_outputs.py +++ b/tests/io/vasp/test_outputs.py @@ -13,8 +13,6 @@ import pytest from monty.io import zopen from numpy.testing import assert_allclose -from pytest import approx - from pymatgen.core import Element from pymatgen.core.lattice import Lattice from pymatgen.core.structure import Structure @@ -42,6 +40,7 @@ ) from pymatgen.io.wannier90 import Unk from pymatgen.util.testing import FAKE_POTCAR_DIR, TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest +from pytest import approx try: import h5py From e88dc9780d873800c2263b36fcfc25602b99d18e Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sat, 10 Aug 2024 18:40:16 +0000 Subject: [PATCH 12/13] pre-commit auto-fixes --- src/pymatgen/io/vasp/outputs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py index a3425964092..2113afdee1f 100644 --- a/src/pymatgen/io/vasp/outputs.py +++ b/src/pymatgen/io/vasp/outputs.py @@ -24,6 +24,7 @@ from monty.os.path import zpath from monty.re import regrep from numpy.testing import assert_allclose +from tqdm import tqdm from pymatgen.core import Composition, Element, Lattice, Structure from pymatgen.core.trajectory import Trajectory @@ -43,7 +44,6 @@ from pymatgen.util.io_utils import clean_lines, micro_pyawk from pymatgen.util.num import make_symmetric_matrix_from_upper_tri from pymatgen.util.typing import Kpoint, Tuple3Floats, Vector3D -from tqdm import tqdm if TYPE_CHECKING: from typing import Any, Callable, Literal From f5658dc2b736d5e803bf4f57cffff1e52ebb264a Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Fri, 30 Aug 2024 06:08:31 +0000 Subject: [PATCH 13/13] add missing types to Procar._read --- src/pymatgen/io/vasp/outputs.py | 15 ++++++--------- 1 file changed, 6 insertions(+), 9 deletions(-) diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py index 2113afdee1f..8a8428c57e3 100644 --- a/src/pymatgen/io/vasp/outputs.py +++ b/src/pymatgen/io/vasp/outputs.py @@ -3933,15 +3933,13 @@ def _parse_kpoint_line(self, line): return tuple(round(float(val), 5) for val in kpoint_fields) # tuple to make it hashable, # rounded to 5 decimal places to ensure proper kpoint matching - def _read(self, filename: PathLike, parsed_kpoints=None): - """ - Main function for reading in the PROCAR projections data. + def _read(self, filename: PathLike, parsed_kpoints: set[tuple[Kpoint]] | None = None): + """Main function for reading in the PROCAR projections data. Args: - filename: Path to PROCAR file to read. - parsed_kpoints: - set of tuples of already-parsed kpoints (e.g. from multiple zero-weighted bandstructure - calculations), to ensure redundant/duplicate parsing. + filename (PathLike): Path to PROCAR file to read. + parsed_kpoints (set[tuple[Kpoint]]): Set of tuples of already-parsed kpoints (e.g. from multiple + zero-weighted bandstructure calculations), to ensure redundant/duplicate parsing. """ if parsed_kpoints is None: parsed_kpoints = set() @@ -4150,8 +4148,7 @@ def get_projection_on_elements(self, structure: Structure) -> dict[Spin, list[li return elem_proj def get_occupation(self, atom_index: int, orbital: str) -> dict: - """ - Get the occupation for a particular orbital of a particular atom. + """Get the occupation for a particular orbital of a particular atom. Args: atom_num (int): Index of atom in the PROCAR. It should be noted