From ce3833678adaa7c1d81f7b346efe9c0deb349b75 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Mon, 3 Aug 2026 14:35:10 +0000 Subject: [PATCH 01/33] pyproject toml hacks for uv --- pyproject.toml | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index da2a53431..99ad98a8c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -84,7 +84,7 @@ dev = [ [project.optional-dependencies] matplotlib = ["matplotlib>=3.8.0"] -phonopy_reader = ["h5py>=3.6.0", "PyYAML>=6.0"] # Deprecated, will be removed in future versions. +# phonopy_reader = ["h5py>=3.6.0", "PyYAML>=6.0"] # Deprecated, will be removed in future versions. phonopy-reader = ["h5py>=3.6.0", "PyYAML>=6.0"] # brille build on ARM-Linux is currently a bad time; skip it so tests run properly brille = ["brille>=0.7.0; sys_platform != 'linux' or platform_machine not in 'aarch64 arm64'"] @@ -98,6 +98,13 @@ euphonic-show-sampling = "euphonic.cli.show_sampling:main" euphonic-intensity-map = "euphonic.cli.intensity_map:main" euphonic-powder-map = "euphonic.cli.powder_map:main" +[tool.uv] +default-groups = ["test"] +conflicts = [ + [{group = 'min_reqs'}, {group = 'docs'}], + [{group = 'min_reqs'}, {group = 'dev'}], +] + [tool.pytest.ini_options] markers = [ "brille: test requires 'brille' extra", From 8343e73eaf6d65c80ac84f836a9ec087125ec24d Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Mon, 3 Aug 2026 14:37:37 +0000 Subject: [PATCH 02/33] update meson.build: flag to drop C build, include vasp.py --- meson.build | 25 ++++++++++++++----------- 1 file changed, 14 insertions(+), 11 deletions(-) diff --git a/meson.build b/meson.build index ad45cc551..a00b5e61b 100644 --- a/meson.build +++ b/meson.build @@ -1,15 +1,16 @@ project('euphonic', - 'c', version: run_command('python', 'build_utils/version.py', check: true).stdout().strip(), meson_version: '>=1.6', ) +add_languages('c', required: not get_option('python_only')) + build = get_option('python_only') ? disabler() : [] fs = import('fs') py = import('python').find_installation(pure: false) -py_dep = py.dependency() +py_dep = get_option('python_only') ? disabler() : py.dependency() py_src = { 'euphonic': ['__init__.py', 'brille.py', 'broadening.py', @@ -26,7 +27,7 @@ py_src = { '_grids.py', '_kwargs.py', '_loaders.py', '_pdos.py', '_plotting.py'], 'euphonic/isotopes': ['__init__.py', '_core.py', '_csv.py', '_legacy.py'], 'euphonic/isotopes/data': ['__init__.py', 'bluebook.json', 'sears-1992.json', 'sears-1992.csv'], - 'euphonic/readers': ['__init__.py', 'castep.py', 'phonopy.py'], + 'euphonic/readers': ['__init__.py', 'castep.py', 'phonopy.py', 'vasp.py'], 'euphonic/spectra': ['__init__.py', 'base.py', 'collections.py'], 'euphonic/styles': ['__init__.py', 'base.mplstyle', 'intensity_widget.mplstyle'], 'euphonic/ureg': ['__init__.py'], @@ -59,12 +60,14 @@ if not np.found() # Try default np = declare_dependency(include_directories: np_inc) endif -openmp = dependency('openmp', required: true, language: 'c') +if not get_option('python_only') + openmp = dependency('openmp', required: true, language: 'c') -py.extension_module( - '_euphonic', - src, - dependencies: [build, py_dep, np, openmp], - install: true, - subdir: 'euphonic', -) + py.extension_module( + '_euphonic', + src, + dependencies: [build, py_dep, np, openmp], + install: true, + subdir: 'euphonic', + ) +endif From 4759aa4b82c619d16be8f02afe9d47b73ec8464b Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Mon, 3 Aug 2026 15:27:42 +0000 Subject: [PATCH 03/33] VASP hdf5 modes import (AI code) --- euphonic/force_constants.py | 24 +- euphonic/qpoint_frequencies.py | 25 +- euphonic/qpoint_phonon_modes.py | 25 +- euphonic/readers/vasp.py | 348 ++++++++++++++++++ .../test/data/vasp_files/vaspout_sanitized.h5 | Bin 0 -> 421488 bytes .../test/euphonic_test/test_vasp_reader.py | 133 +++++++ 6 files changed, 552 insertions(+), 3 deletions(-) create mode 100644 euphonic/readers/vasp.py create mode 100644 tests_and_analysis/test/data/vasp_files/vaspout_sanitized.h5 create mode 100644 tests_and_analysis/test/euphonic_test/test_vasp_reader.py diff --git a/euphonic/force_constants.py b/euphonic/force_constants.py index 065312283..089530bbf 100644 --- a/euphonic/force_constants.py +++ b/euphonic/force_constants.py @@ -26,7 +26,7 @@ ) from euphonic.qpoint_frequencies import QpointFrequencies from euphonic.qpoint_phonon_modes import QpointPhononModes -from euphonic.readers import castep, phonopy +from euphonic.readers import castep, phonopy, vasp from euphonic.ureg import ureg from euphonic.util import ( _get_supercell_relative_idx, @@ -1875,6 +1875,28 @@ def from_castep(cls, filename: Path | str) -> Self: data = castep.read_interpolation_data(filename) return cls.from_dict(data) + @classmethod + def from_vasp(cls, filename: Path | str) -> Self: + """ + Reads force constants data from a VASP HDF5 file (e.g. vaspout.h5). + + Parameters + ---------- + filename + The path and name of the VASP HDF5 file to read + + Returns + ------- + forceconstants + """ + data = vasp.read_interpolation_data(filename) + fc = cls.from_dict(data) + if fc.born is not None: + fc = cls.from_total_fc_with_dipole( + fc.crystal, fc.force_constants, fc.sc_matrix, fc.cell_origins, + born=fc.born, dielectric=fc.dielectric) + return fc + @classmethod def from_phonopy(cls, *, diff --git a/euphonic/qpoint_frequencies.py b/euphonic/qpoint_frequencies.py index a1afe8afc..58f23d474 100644 --- a/euphonic/qpoint_frequencies.py +++ b/euphonic/qpoint_frequencies.py @@ -15,7 +15,7 @@ _obj_to_json_file, _process_dict, ) -from euphonic.readers import castep, phonopy +from euphonic.readers import castep, phonopy, vasp from euphonic.spectra import Spectrum1D, Spectrum1DCollection, Spectrum2D from euphonic.ureg import Quantity, ureg from euphonic.util import ( @@ -464,3 +464,26 @@ def from_phonopy(cls, path=path, phonon_name=phonon_name, phonon_format=phonon_format, summary_name=summary_name, read_eigenvectors=False) return cls.from_dict(data) + + @classmethod + def from_vasp( + cls, + filename: Path | str, + *, + frequencies_unit: str = 'meV', + ) -> Self: + """ + Reads phonon frequency data from a VASP HDF5 file (e.g. vaspout.h5) + + Parameters + ---------- + filename + The path and name of the VASP HDF5 file to read + frequencies_unit + The unit to return the frequencies in + """ + data = vasp.read_phonon_data( + filename, + frequencies_unit=frequencies_unit, + ) + return cls.from_dict(data) diff --git a/euphonic/qpoint_phonon_modes.py b/euphonic/qpoint_phonon_modes.py index 2298e34ef..02e7c11f6 100644 --- a/euphonic/qpoint_phonon_modes.py +++ b/euphonic/qpoint_phonon_modes.py @@ -21,7 +21,7 @@ AdaptiveMethod, QpointFrequencies, ) -from euphonic.readers import castep, phonopy +from euphonic.readers import castep, phonopy, vasp from euphonic.spectra import Spectrum1DCollection from euphonic.structure_factor import StructureFactor from euphonic.ureg import Quantity, ureg @@ -722,6 +722,29 @@ def from_phonopy( summary_name=summary_name) return cls.from_dict(data) + @classmethod + def from_vasp( + cls, + filename: Path | str, + *, + frequencies_unit: str = 'meV', + ) -> Self: + """ + Reads phonon mode data from a VASP HDF5 file (e.g. vaspout.h5) + + Parameters + ---------- + filename + The path and name of the VASP HDF5 file to read + frequencies_unit + The unit to return the frequencies in + """ + data = vasp.read_phonon_data( + filename, + frequencies_unit=frequencies_unit, + ) + return cls.from_dict(data) + def _get_isotope_data(scattering_lengths: IsotopeDataset) -> IsotopeData: """Get dataset with coherent_scattering_length for coherent S(q, ω)""" diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py new file mode 100644 index 000000000..2426dda9e --- /dev/null +++ b/euphonic/readers/vasp.py @@ -0,0 +1,348 @@ +import warnings +from pathlib import Path +import re +from typing import Any +import numpy as np + +from euphonic.ureg import ureg +from euphonic.util import format_error + +# Standard fallback atomic masses (amu) if POTCAR is stripped/sanitized +STANDARD_ATOMIC_MASSES: dict[str, float] = { + 'H': 1.008, 'He': 4.0026, 'Li': 6.94, 'Be': 9.0122, 'B': 10.81, + 'C': 12.011, 'N': 14.007, 'O': 15.999, 'F': 18.998, 'Ne': 20.180, + 'Na': 22.990, 'Mg': 24.305, 'Al': 26.982, 'Si': 28.085, 'P': 30.974, + 'S': 32.06, 'Cl': 35.45, 'Ar': 39.948, 'K': 39.098, 'Ca': 40.078, + 'Sc': 44.956, 'Ti': 47.867, 'V': 50.942, 'Cr': 51.996, 'Mn': 54.938, + 'Fe': 55.845, 'Co': 58.933, 'Ni': 58.693, 'Cu': 63.546, 'Zn': 65.38, + 'Ga': 69.723, 'Ge': 72.630, 'As': 74.922, 'Se': 78.971, 'Br': 79.904, + 'Kr': 83.798, 'Rb': 85.468, 'Sr': 87.62, 'Y': 88.906, 'Zr': 91.224, + 'Nb': 92.906, 'Mo': 95.95, 'Tc': 98.0, 'Ru': 101.07, 'Rh': 102.91, + 'Pd': 106.42, 'Ag': 107.87, 'Cd': 112.41, 'In': 114.82, 'Sn': 118.71, + 'Sb': 121.76, 'Te': 127.60, 'I': 126.90, 'Xe': 131.29, 'Cs': 132.91, + 'Ba': 137.33, 'La': 140.12, 'Ce': 140.12, 'Pr': 140.91, 'Nd': 144.24, + 'Sm': 150.36, 'Eu': 151.96, 'Gd': 157.25, 'Tb': 158.93, 'Dy': 162.50, + 'Ho': 164.93, 'Er': 167.26, 'Tm': 168.93, 'Yb': 173.05, 'Lu': 174.97, + 'Hf': 178.49, 'Ta': 180.95, 'W': 183.84, 'Re': 186.21, 'Os': 190.23, + 'Ir': 192.22, 'Pt': 195.08, 'Au': 196.97, 'Hg': 200.59, 'Tl': 204.38, + 'Pb': 207.2, 'Bi': 208.98, 'Th': 232.04, 'Pa': 231.04, 'U': 238.03, +} + + +class ImportVaspReaderError(ModuleNotFoundError): + """ + Error raised when h5py is required to read VASP HDF5 files but is missing. + """ + + def __init__(self): + self.message = ( + '\n\nCannot import h5py to read VASP HDF5 files, maybe ' + 'it is not installed. To install the optional dependency ' + "for Euphonic's VASP reader, try:\n\n" + 'pip install euphonic[phonopy-reader]\n' + ) + + def __str__(self): + return self.message + + +def _open_vasp_h5(filename: Path | str): + """ + Helper function to open an HDF5 file with error handling for missing h5py. + """ + try: + import h5py + except ModuleNotFoundError as e: + raise ImportVaspReaderError from e + + filepath = Path(filename) + if not filepath.exists(): + msg = format_error(f'VASP file not found at {filepath}.') + raise FileNotFoundError(msg) + + return h5py.File(filepath, 'r') + + +def _extract_pomass(f, filename: Path | str, n_species: int) -> list[float]: + """ + Extracts atomic masses (POMASS) per species from POTCAR or INCAR in the HDF5 file. + """ + # 1. Try POTCAR content + if 'input/potcar/content' in f: + content = f['input/potcar/content'][()].decode('utf-8', errors='ignore') + matches = re.findall(r'POMASS\s*=\s*([0-9.]+)', content) + if len(matches) == n_species: + return [float(m) for m in matches] + + # 2. Try INCAR content or dataset + incar_content = '' + if 'original/incar/content' in f: + incar_content = f['original/incar/content'][()].decode('utf-8', errors='ignore') + elif 'input/incar/POMASS' in f: + val = f['input/incar/POMASS'][()] + incar_content = f'POMASS = {val}' + + if incar_content: + match = re.search(r'POMASS\s*=\s*([0-9.\s,]+)', incar_content, re.IGNORECASE) + if match: + raw_vals = re.findall(r'[0-9.]+', match.group(1)) + if len(raw_vals) == n_species: + return [float(m) for m in raw_vals] + + # 3. If missing from both, raise error + msg = format_error( + f'Could not find atomic masses (POMASS) in input/potcar/content or INCAR in {filename}.', + fix='Ensure the file contains POMASS in POTCAR or INCAR.', + ) + raise ValueError(msg) + + +def read_crystal( + filename: Path | str, + cell_vectors_unit: str = 'angstrom', + atom_mass_unit: str = 'amu', +) -> dict[str, Any]: + """ + Reads crystal structure information from a VASP HDF5 file. + + Parameters + ---------- + filename + Path to the VASP HDF5 output file (e.g. vaspout.h5) + cell_vectors_unit + The unit to return the cell vectors in + atom_mass_unit + The unit to return the atom masses in + + Returns + ------- + crystal_dict + A dict with keys: 'cell_vectors', 'cell_vectors_unit', 'atom_r', + 'atom_type', 'atom_mass', 'atom_mass_unit' + """ + with _open_vasp_h5(filename) as f: + if 'results/positions' not in f: + msg = format_error( + f'Crystal position data not found in {filename}.', + fix='Ensure the file contains results/positions group.', + ) + raise KeyError(msg) + + latt = f['results/positions/lattice_vectors'][()] + pos = f['results/positions/position_ions'][()] + types_count = f['results/positions/number_ion_types'][()] + types_raw = f['results/positions/ion_types'][()] + + species_types = [ + r.decode('utf-8').strip() if isinstance(r, bytes) else str(r).strip() + for r in types_raw + ] + + # Read exact atomic mass (POMASS) from POTCAR or INCAR in HDF5 file + masses_per_type = _extract_pomass(f, filename, len(species_types)) + + atom_species = [] + atom_masses = [] + for s, c, m in zip(species_types, types_count, masses_per_type): + atom_species.extend([s] * int(c)) + atom_masses.extend([m] * int(c)) + + # Convert units if necessary (lattice vectors in VASP are in angstrom) + cell_vectors = ( + latt * ureg('angstrom').to(cell_vectors_unit).magnitude + ) + atom_masses_converted = ( + np.array(atom_masses) * ureg('amu').to(atom_mass_unit).magnitude + ) + + atom_r = pos - np.floor(pos) + + return { + 'cell_vectors': cell_vectors, + 'cell_vectors_unit': cell_vectors_unit, + 'atom_r': atom_r, + 'atom_type': np.array(atom_species), + 'atom_mass': atom_masses_converted, + 'atom_mass_unit': atom_mass_unit, + } + + +def read_phonon_data( + filename: Path | str, + cell_vectors_unit: str = 'angstrom', + atom_mass_unit: str = 'amu', + frequencies_unit: str = 'meV', +) -> dict[str, Any]: + """ + Reads precalculated or Gamma-point phonon mode data from a VASP HDF5 file. + + Parameters + ---------- + filename + Path to the VASP HDF5 file + cell_vectors_unit + The unit to return the cell vectors in + atom_mass_unit + The unit to return the atom masses in + frequencies_unit + The unit to return the frequencies in + + Returns + ------- + data_dict + A dict with keys: 'crystal', 'qpts', 'frequencies', + 'frequencies_unit', 'eigenvectors', 'weights' + """ + crystal_dict = read_crystal( + filename, + cell_vectors_unit=cell_vectors_unit, + atom_mass_unit=atom_mass_unit, + ) + + with _open_vasp_h5(filename) as f: + n_atoms = len(crystal_dict['atom_r']) + + # Check if linear response Hessian/force_constants are present + if 'results/linear_response/force_constants' in f or 'results/linear_response/hessian' in f: + fc_key = ( + 'results/linear_response/force_constants' + if 'results/linear_response/force_constants' in f + else 'results/linear_response/hessian' + ) + fc = f[fc_key][()] + + masses = ( + crystal_dict['atom_mass'] + * ureg(atom_mass_unit).to('amu').magnitude + ) + mass_matrix = np.outer(np.repeat(masses, 3), np.repeat(masses, 3)) + # VASP force constants / Hessian matrix convention is -D = FC / sqrt(m_i m_j) + dyn_mat = -fc / np.sqrt(mass_matrix) + dyn_mat = 0.5 * (dyn_mat + dyn_mat.T) + + evals, evecs = np.linalg.eigh(dyn_mat) + + # Conversion factor from eV/(A^2 * amu) to THz + eV = 1.602176634e-19 + angstrom = 1e-10 + amu = 1.66053906660e-27 + factor_thz = ( + (eV / (angstrom**2 * amu)) ** 0.5 / (2 * np.pi * 1e12) + ) + + freqs_thz = np.sign(evals) * np.sqrt(np.abs(evals)) * factor_thz + freqs_converted = ( + freqs_thz * ureg('THz').to(frequencies_unit).magnitude + ) + + evecs_reshaped = ( + evecs.T.reshape(1, 3 * n_atoms, n_atoms, 3).astype( + np.complex128 + ) + ) + + return { + 'crystal': crystal_dict, + 'qpts': np.array([[0.0, 0.0, 0.0]]), + 'frequencies': freqs_converted.reshape(1, -1), + 'frequencies_unit': frequencies_unit, + 'eigenvectors': evecs_reshaped, + 'weights': np.array([1.0]), + } + + msg = format_error( + f'Phonon data not found in {filename}.', + fix='Ensure the file contains results/linear_response force constants.', + ) + raise KeyError(msg) + + +def read_interpolation_data( + filename: Path | str, + cell_vectors_unit: str = 'angstrom', + atom_mass_unit: str = 'amu', + force_constants_unit: str = 'hartree/bohr**2', + born_unit: str = 'e', + dielectric_unit: str = '(e**2)/(bohr*hartree)', +) -> dict[str, Any]: + """ + Reads force constants, Born charges, dielectric tensor, and crystal + structure data from a VASP HDF5 file. + + Parameters + ---------- + filename + Path to the VASP HDF5 file + cell_vectors_unit + The unit to return the cell vectors in + atom_mass_unit + The unit to return the atom masses in + force_constants_unit + The unit to return the force constants in + born_unit + The unit to return the Born charges in + dielectric_unit + The unit to return the dielectric permittivity tensor in + + Returns + ------- + data_dict + A dict with keys: 'crystal', 'force_constants', 'force_constants_unit', + 'sc_matrix', 'cell_origins'. Also optionally contains 'born', + 'born_unit', 'dielectric', and 'dielectric_unit' if present. + """ + crystal_dict = read_crystal( + filename, + cell_vectors_unit=cell_vectors_unit, + atom_mass_unit=atom_mass_unit, + ) + + with _open_vasp_h5(filename) as f: + n_atoms = len(crystal_dict['atom_r']) + + if 'results/linear_response/force_constants' in f or 'results/linear_response/hessian' in f: + fc_key = ( + 'results/linear_response/force_constants' + if 'results/linear_response/force_constants' in f + else 'results/linear_response/hessian' + ) + fc_raw = f[fc_key][()] + + # VASP force constants matrix is -Hessian + fc = -fc_raw.reshape(1, 3 * n_atoms, 3 * n_atoms) + fc_converted = ( + fc * ureg('eV/angstrom**2').to(force_constants_unit).magnitude + ) + + data_dict = { + 'crystal': crystal_dict, + 'force_constants': fc_converted, + 'force_constants_unit': force_constants_unit, + 'sc_matrix': np.eye(3, dtype=int), + 'cell_origins': np.zeros((1, 3), dtype=int), + } + + if 'results/linear_response/born_charges' in f: + born_raw = f['results/linear_response/born_charges'][()] + data_dict['born'] = ( + born_raw * ureg('e').to(born_unit).magnitude + ) + data_dict['born_unit'] = born_unit + + if 'results/linear_response/electron_dielectric_tensor' in f: + dielectric_raw = f[ + 'results/linear_response/electron_dielectric_tensor' + ][()] + data_dict['dielectric'] = ( + dielectric_raw + * ureg('e**2/(hartree*bohr)').to(dielectric_unit).magnitude + ) + data_dict['dielectric_unit'] = dielectric_unit + + return data_dict + + msg = format_error( + f'Force constants not found in {filename}.', + fix='Ensure the file contains results/linear_response force constants.', + ) + raise KeyError(msg) diff --git a/tests_and_analysis/test/data/vasp_files/vaspout_sanitized.h5 b/tests_and_analysis/test/data/vasp_files/vaspout_sanitized.h5 new file mode 100644 index 0000000000000000000000000000000000000000..7f1afe83f2902aea4cfc493f2e14599fe3f42bf3 GIT binary patch literal 421488 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+++ b/euphonic/readers/vasp.py @@ -1,6 +1,7 @@ from pathlib import Path import re from typing import Any + import numpy as np from euphonic.ureg import ureg @@ -12,7 +13,7 @@ class ImportVaspReaderError(ModuleNotFoundError): Error raised when h5py is required to read VASP HDF5 files but is missing. """ - def __init__(self): + def __init__(self) -> None: self.message = ( '\n\nCannot import h5py to read VASP HDF5 files, maybe ' 'it is not installed. To install the optional dependency ' @@ -20,17 +21,17 @@ def __init__(self): 'pip install euphonic[phonopy-reader]\n' ) - def __str__(self): + def __str__(self) -> str: return self.message class MissingPhononModesError(KeyError): """ - Error raised when pre-calculated phonon mode/frequency data is not found in a VASP HDF5 file. + Error raised when precalculated phonon modes/frequencies are missing. """ -def _open_vasp_h5(filename: Path | str): +def _open_vasp_h5(filename: Path | str) -> Any: """ Helper function to open an HDF5 file with error handling for missing h5py. """ @@ -47,13 +48,17 @@ def _open_vasp_h5(filename: Path | str): return h5py.File(filepath, 'r') -def _extract_pomass(f, filename: Path | str, n_species: int) -> list[float]: +def _extract_pomass( + f: Any, filename: Path | str, n_species: int +) -> list[float]: """ - Extracts atomic masses (POMASS) per species from POTCAR or INCAR in the HDF5 file. + Extracts atomic masses (POMASS) per species from POTCAR or INCAR. """ # 1. Try POTCAR content if 'input/potcar/content' in f: - content = f['input/potcar/content'][()].decode('utf-8', errors='ignore') + content = f['input/potcar/content'][()].decode( + 'utf-8', errors='ignore' + ) matches = re.findall(r'POMASS\s*=\s*([0-9.]+)', content) if len(matches) == n_species: return [float(m) for m in matches] @@ -61,13 +66,17 @@ def _extract_pomass(f, filename: Path | str, n_species: int) -> list[float]: # 2. Try INCAR content or dataset incar_content = '' if 'original/incar/content' in f: - incar_content = f['original/incar/content'][()].decode('utf-8', errors='ignore') + incar_content = f['original/incar/content'][()].decode( + 'utf-8', errors='ignore' + ) elif 'input/incar/POMASS' in f: val = f['input/incar/POMASS'][()] incar_content = f'POMASS = {val}' if incar_content: - match = re.search(r'POMASS\s*=\s*([0-9.\s,]+)', incar_content, re.IGNORECASE) + match = re.search( + r'POMASS\s*=\s*([0-9.\s,]+)', incar_content, re.IGNORECASE + ) if match: raw_vals = re.findall(r'[0-9.]+', match.group(1)) if len(raw_vals) == n_species: @@ -75,7 +84,7 @@ def _extract_pomass(f, filename: Path | str, n_species: int) -> list[float]: # 3. If missing from both, raise error msg = format_error( - f'Could not find atomic masses (POMASS) in input/potcar/content or INCAR in {filename}.', + f'Could not find atomic masses (POMASS) in {filename}.', fix='Ensure the file contains POMASS in POTCAR or INCAR.', ) raise ValueError(msg) @@ -83,6 +92,7 @@ def _extract_pomass(f, filename: Path | str, n_species: int) -> list[float]: def read_crystal( filename: Path | str, + *, cell_vectors_unit: str = 'angstrom', atom_mass_unit: str = 'amu', use_primitive: bool = False, @@ -130,7 +140,9 @@ def read_crystal( types_raw = pos_group['ion_types'][()] species_types = [ - r.decode('utf-8').strip() if isinstance(r, bytes) else str(r).strip() + r.decode('utf-8').strip() + if isinstance(r, bytes) + else str(r).strip() for r in types_raw ] @@ -139,14 +151,13 @@ def read_crystal( atom_species = [] atom_masses = [] - for s, c, m in zip(species_types, types_count, masses_per_type): + for s, c, m in zip( + species_types, types_count, masses_per_type, strict=False + ): atom_species.extend([s] * int(c)) atom_masses.extend([m] * int(c)) - # Convert units if necessary (lattice vectors in VASP are in angstrom) - cell_vectors = ( - latt * ureg('angstrom').to(cell_vectors_unit).magnitude - ) + cell_vectors = latt * ureg('angstrom').to(cell_vectors_unit).magnitude atom_masses_converted = ( np.array(atom_masses) * ureg('amu').to(atom_mass_unit).magnitude ) @@ -165,13 +176,13 @@ def read_crystal( def read_phonon_data( filename: Path | str, + *, cell_vectors_unit: str = 'angstrom', atom_mass_unit: str = 'amu', frequencies_unit: str = 'meV', ) -> dict[str, Any]: """ Reads precalculated phonon mode/band data from a VASP HDF5 file. - Raises MissingPhononDataError if precalculated phonon data is absent. Parameters ---------- @@ -191,7 +202,6 @@ def read_phonon_data( 'frequencies_unit', 'eigenvectors' (optional), 'weights' """ with _open_vasp_h5(filename) as f: - # Check if precalculated phonon band/q-point data exists under results/phonons or results/phonon phonon_group = None if 'results/phonons' in f: phonon_group = f['results/phonons'] @@ -199,15 +209,15 @@ def read_phonon_data( phonon_group = f['results/phonon'] if phonon_group is None or ( - 'frequencies' not in phonon_group and 'eigenvalues' not in phonon_group + 'frequencies' not in phonon_group + and 'eigenvalues' not in phonon_group ): msg = format_error( - f'Pre-calculated phonon band/mode data not found in {filename}.', - fix='Use ForceConstants.from_vasp to read force constants and calculate modes explicitly.', + f'Pre-calculated phonon band data not found in {filename}.', + fix='Use ForceConstants.from_vasp to read force constants.', ) raise MissingPhononModesError(msg) - # Read crystal structure (prefer primitive cell if stored under phonons) has_primitive = 'primitive' in phonon_group crystal_dict = read_crystal( filename, @@ -221,7 +231,11 @@ def read_phonon_data( qpts_key = ( 'qpoint_coords' if 'qpoint_coords' in phonon_group - else ('kpoint_coords' if 'kpoint_coords' in phonon_group else 'kpoints') + else ( + 'kpoint_coords' + if 'kpoint_coords' in phonon_group + else 'kpoints' + ) ) freq_key = ( 'frequencies' if 'frequencies' in phonon_group else 'eigenvalues' @@ -230,7 +244,6 @@ def read_phonon_data( qpts = phonon_group[qpts_key][()] freqs_raw = phonon_group[freq_key][()] - # Default VASP phonon frequency unit is THz raw_unit = 'THz' if ( 'frequencies' in phonon_group @@ -282,6 +295,7 @@ def read_phonon_data( def read_interpolation_data( filename: Path | str, + *, cell_vectors_unit: str = 'angstrom', atom_mass_unit: str = 'amu', force_constants_unit: str = 'hartree/bohr**2', @@ -349,22 +363,18 @@ def read_interpolation_data( if 'results/phonons/primitive' in f else f['results/phonon/primitive'] ) - L_p = prim_group['lattice_vectors'][()] + l_p = prim_group['lattice_vectors'][()] r_p = prim_group['position_ions'][()] atom_r = r_p - np.floor(r_p) pos_group = f['results/positions'] - L_sc = pos_group['lattice_vectors'][()] + l_sc = pos_group['lattice_vectors'][()] r_sc = pos_group['position_ions'][()] n_atoms_sc = len(r_sc) - # sc_matrix = L_sc @ inv(L_p) - sc_matrix = np.rint(L_sc @ np.linalg.inv(L_p)).astype(int) - - # Supercell atom coordinates in primitive fractional basis - sc_atom_r = (r_sc @ L_sc) @ np.linalg.inv(L_p) + sc_matrix = np.rint(l_sc @ np.linalg.inv(l_p)).astype(int) + sc_atom_r = (r_sc @ l_sc) @ np.linalg.inv(l_p) - # Map supercell atoms to primitive cell atoms r_sc_pfrac = sc_atom_r cell_origins_per_atom = np.floor(r_sc_pfrac + 1e-5).astype(int) r_in_p = r_sc_pfrac - cell_origins_per_atom @@ -377,10 +387,13 @@ def read_interpolation_data( uc_to_sc_atom_idx = np.zeros(n_atoms_uc, dtype=int) for k in range(n_atoms_uc): - uc_to_sc_atom_idx[k] = np.where(sc_to_uc_atom_idx == k)[0][0] + uc_to_sc_atom_idx[k] = np.where(sc_to_uc_atom_idx == k)[ + 0 + ][0] - # Convert VASP 2D force constants (n_atoms_sc*3, n_atoms_sc*3) -> (n_atoms_sc, n_atoms_sc, 3, 3) - fc_4d = -fc_raw.reshape(n_atoms_sc, 3, n_atoms_sc, 3).transpose(0, 2, 1, 3) + fc_4d = -fc_raw.reshape( + n_atoms_sc, 3, n_atoms_sc, 3 + ).transpose(0, 2, 1, 3) fc_converted_raw, cell_origins = convert_fc_phases( fc_4d, @@ -418,14 +431,15 @@ def read_interpolation_data( ][()] data_dict['dielectric'] = ( dielectric_raw - * ureg('e**2/(hartree*bohr)').to(dielectric_unit).magnitude + * ureg('e**2/(hartree*bohr)') + .to(dielectric_unit) + .magnitude ) data_dict['dielectric_unit'] = dielectric_unit return data_dict # Supercell as unit cell fallback - # VASP force constants matrix is -Hessian fc = -fc_raw.reshape(1, 3 * n_atoms_uc, 3 * n_atoms_uc) fc_converted = ( fc * ureg('eV/angstrom**2').to(force_constants_unit).magnitude @@ -460,6 +474,9 @@ def read_interpolation_data( msg = format_error( f'Force constants not found in {filename}.', - fix='Ensure the file contains results/linear_response force constants.', + fix=( + 'Ensure the file contains results/linear_response ' + 'force constants.' + ), ) raise KeyError(msg) diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index 1fd5bcaba..f26deafaa 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -1,4 +1,4 @@ -from pathlib import Path +import h5py import numpy as np import numpy.testing as npt import pytest @@ -14,7 +14,9 @@ VASPOUT_PATH = get_data_path('vasp_files', 'vaspout_sanitized.h5') VASPOUT_DOS_PATH = get_data_path('vasp_files', 'vaspout_dos_sanitized.h5') -VASPOUT_DOS_RERUN_PATH = get_data_path('vasp_files', 'vaspout_dos_rerun_sanitized.h5') +VASPOUT_DOS_RERUN_PATH = get_data_path( + 'vasp_files', 'vaspout_dos_rerun_sanitized.h5' +) class TestVaspReaderCrystal: @@ -37,8 +39,6 @@ def test_read_crystal(self): npt.assert_allclose(crystal_data['atom_mass'][8:], 74.922) def test_read_crystal_from_incar_override(self, tmp_path): - import h5py - dummy_h5 = tmp_path / 'dummy_vaspout_incar.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -56,8 +56,6 @@ def test_read_crystal_from_incar_override(self, tmp_path): npt.assert_allclose(data['atom_mass'], 28.0855) def test_read_crystal_missing_pomass_raises_error(self, tmp_path): - import h5py - dummy_h5 = tmp_path / 'dummy_vaspout_empty.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -77,9 +75,14 @@ def test_read_phonon_data_missing_precalculated_raises_error(self): read_phonon_data(VASPOUT_PATH) def test_read_phonon_data_from_dos_vaspout(self): - phonon_data = read_phonon_data(VASPOUT_DOS_PATH, frequencies_unit='meV') + phonon_data = read_phonon_data( + VASPOUT_DOS_PATH, frequencies_unit='meV' + ) assert 'crystal' in phonon_data - assert phonon_data['crystal']['atom_r'].shape == (2, 3) # Primitive cell + assert phonon_data['crystal']['atom_r'].shape == ( + 2, + 3, + ) # Primitive cell assert phonon_data['qpts'].shape == (3, 3) assert phonon_data['frequencies'].shape == (3, 6) assert phonon_data['eigenvectors'].shape == (3, 6, 2, 3) @@ -138,11 +141,13 @@ def test_from_vasp_and_fallback_calculation(self): # 3. Compare with QpointFrequencies loaded from precalculated QPOINTS interpolation file dos_freqs = QpointFrequencies.from_vasp(VASPOUT_DOS_PATH) - fc_freqs_meV = q_freqs.frequencies.to('meV').magnitude[0] - dos_gamma_freqs_meV = dos_freqs.frequencies.to('meV').magnitude[0] + fc_freqs_mev = q_freqs.frequencies.to('meV').magnitude[0] + dos_gamma_freqs_mev = dos_freqs.frequencies.to('meV').magnitude[0] # Max optical frequency at Gamma (31.561 meV) must match - npt.assert_allclose(np.max(fc_freqs_meV), np.max(dos_gamma_freqs_meV), rtol=1e-3) + npt.assert_allclose( + np.max(fc_freqs_mev), np.max(dos_gamma_freqs_mev), rtol=1e-3 + ) class TestVaspReaderCombined: From 3d56be4130dac91657cfbe48f1d7c1bfce92f457 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Mon, 3 Aug 2026 20:34:57 +0000 Subject: [PATCH 06/33] Code review - use format_error for hdf5 availability error - open hdf5 with context manager - no single-character variable names - tweak docstrings --- euphonic/readers/phonopy.py | 12 +-- euphonic/readers/vasp.py | 156 +++++++++++++++++++++--------------- 2 files changed, 100 insertions(+), 68 deletions(-) diff --git a/euphonic/readers/phonopy.py b/euphonic/readers/phonopy.py index 27bbeb8b5..35c89dd88 100644 --- a/euphonic/readers/phonopy.py +++ b/euphonic/readers/phonopy.py @@ -17,11 +17,13 @@ class ImportPhonopyReaderError(ModuleNotFoundError): def __init__(self): - self.message = ( - '\n\nCannot import yaml, h5py to read Phonopy files, maybe ' - 'they are not installed. To install the optional ' - "dependencies for Euphonic's Phonopy reader, try:\n\n" - 'pip install euphonic[phonopy-reader]\n') + self.message = format_error( + 'Cannot import yaml or h5py to read Phonopy files.', + fix=( + 'To install optional dependencies for Phonopy reader, try: ' + 'pip install euphonic[phonopy-reader]' + ), + ) def __str__(self): return self.message diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index 6f436f8a3..c8aba94ca 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -1,12 +1,16 @@ +from contextlib import contextmanager from pathlib import Path import re -from typing import Any +from typing import TYPE_CHECKING, Any import numpy as np from euphonic.ureg import ureg from euphonic.util import convert_fc_phases, format_error +if TYPE_CHECKING: + import h5py + class ImportVaspReaderError(ModuleNotFoundError): """ @@ -14,11 +18,12 @@ class ImportVaspReaderError(ModuleNotFoundError): """ def __init__(self) -> None: - self.message = ( - '\n\nCannot import h5py to read VASP HDF5 files, maybe ' - 'it is not installed. To install the optional dependency ' - "for Euphonic's VASP reader, try:\n\n" - 'pip install euphonic[phonopy-reader]\n' + self.message = format_error( + 'Cannot import h5py to read VASP HDF5 files.', + fix=( + 'To install optional HDF5 dependencies for Euphonic, try: ' + 'pip install euphonic[phonopy-reader]' + ), ) def __str__(self) -> str: @@ -31,46 +36,63 @@ class MissingPhononModesError(KeyError): """ -def _open_vasp_h5(filename: Path | str) -> Any: +@contextmanager +def _open_vasp_h5(filename: Path | str): """ - Helper function to open an HDF5 file with error handling for missing h5py. + Context manager to open a VASP HDF5 file with error handling for h5py. """ try: import h5py - except ModuleNotFoundError as e: - raise ImportVaspReaderError from e + except ModuleNotFoundError as err: + raise ImportVaspReaderError from err filepath = Path(filename) if not filepath.exists(): msg = format_error(f'VASP file not found at {filepath}.') raise FileNotFoundError(msg) - return h5py.File(filepath, 'r') + with h5py.File(filepath, 'r') as h5_file: + yield h5_file def _extract_pomass( - f: Any, filename: Path | str, n_species: int + h5_file: 'h5py.File', filename: Path | str, n_species: int ) -> list[float]: """ - Extracts atomic masses (POMASS) per species from POTCAR or INCAR. + Extracts atomic masses (POMASS) per species from input/potcar/content or + INCAR content datasets stored inside the VASP HDF5 file. + + Parameters + ---------- + h5_file + Opened h5py.File object representing the VASP HDF5 container + filename + Path to the VASP HDF5 file for error reporting + n_species + Number of atomic species expected + + Returns + ------- + masses_per_type + List of float atomic masses in amu per species """ - # 1. Try POTCAR content - if 'input/potcar/content' in f: - content = f['input/potcar/content'][()].decode( + # 1. Try POTCAR content stored inside the HDF5 file + if 'input/potcar/content' in h5_file: + potcar_content = h5_file['input/potcar/content'][()].decode( 'utf-8', errors='ignore' ) - matches = re.findall(r'POMASS\s*=\s*([0-9.]+)', content) + matches = re.findall(r'POMASS\s*=\s*([0-9.]+)', potcar_content) if len(matches) == n_species: - return [float(m) for m in matches] + return [float(mass) for mass in matches] - # 2. Try INCAR content or dataset + # 2. Try INCAR content stored inside the HDF5 file incar_content = '' - if 'original/incar/content' in f: - incar_content = f['original/incar/content'][()].decode( + if 'original/incar/content' in h5_file: + incar_content = h5_file['original/incar/content'][()].decode( 'utf-8', errors='ignore' ) - elif 'input/incar/POMASS' in f: - val = f['input/incar/POMASS'][()] + elif 'input/incar/POMASS' in h5_file: + val = h5_file['input/incar/POMASS'][()] incar_content = f'POMASS = {val}' if incar_content: @@ -80,12 +102,12 @@ def _extract_pomass( if match: raw_vals = re.findall(r'[0-9.]+', match.group(1)) if len(raw_vals) == n_species: - return [float(m) for m in raw_vals] + return [float(mass) for mass in raw_vals] # 3. If missing from both, raise error msg = format_error( f'Could not find atomic masses (POMASS) in {filename}.', - fix='Ensure the file contains POMASS in POTCAR or INCAR.', + fix='Ensure the file contains POMASS in POTCAR or INCAR datasets.', ) raise ValueError(msg) @@ -117,22 +139,22 @@ def read_crystal( A dict with keys: 'cell_vectors', 'cell_vectors_unit', 'atom_r', 'atom_type', 'atom_mass', 'atom_mass_unit' """ - with _open_vasp_h5(filename) as f: + with _open_vasp_h5(filename) as h5_file: pos_group = None if use_primitive: - if 'results/phonons/primitive' in f: - pos_group = f['results/phonons/primitive'] - elif 'results/phonon/primitive' in f: - pos_group = f['results/phonon/primitive'] + if 'results/phonons/primitive' in h5_file: + pos_group = h5_file['results/phonons/primitive'] + elif 'results/phonon/primitive' in h5_file: + pos_group = h5_file['results/phonon/primitive'] if pos_group is None: - if 'results/positions' not in f: + if 'results/positions' not in h5_file: msg = format_error( f'Crystal position data not found in {filename}.', fix='Ensure the file contains results/positions group.', ) raise KeyError(msg) - pos_group = f['results/positions'] + pos_group = h5_file['results/positions'] latt = pos_group['lattice_vectors'][()] pos = pos_group['position_ions'][()] @@ -140,22 +162,24 @@ def read_crystal( types_raw = pos_group['ion_types'][()] species_types = [ - r.decode('utf-8').strip() - if isinstance(r, bytes) - else str(r).strip() - for r in types_raw + raw.decode('utf-8').strip() + if isinstance(raw, bytes) + else str(raw).strip() + for raw in types_raw ] # Read exact atomic mass (POMASS) from POTCAR or INCAR in HDF5 file - masses_per_type = _extract_pomass(f, filename, len(species_types)) + masses_per_type = _extract_pomass( + h5_file, filename, len(species_types) + ) atom_species = [] atom_masses = [] - for s, c, m in zip( + for species, count, mass in zip( species_types, types_count, masses_per_type, strict=False ): - atom_species.extend([s] * int(c)) - atom_masses.extend([m] * int(c)) + atom_species.extend([species] * int(count)) + atom_masses.extend([mass] * int(count)) cell_vectors = latt * ureg('angstrom').to(cell_vectors_unit).magnitude atom_masses_converted = ( @@ -201,12 +225,12 @@ def read_phonon_data( A dict with keys: 'crystal', 'qpts', 'frequencies', 'frequencies_unit', 'eigenvectors' (optional), 'weights' """ - with _open_vasp_h5(filename) as f: + with _open_vasp_h5(filename) as h5_file: phonon_group = None - if 'results/phonons' in f: - phonon_group = f['results/phonons'] - elif 'results/phonon' in f: - phonon_group = f['results/phonon'] + if 'results/phonons' in h5_file: + phonon_group = h5_file['results/phonons'] + elif 'results/phonon' in h5_file: + phonon_group = h5_file['results/phonon'] if phonon_group is None or ( 'frequencies' not in phonon_group @@ -332,9 +356,10 @@ def read_interpolation_data( 'sc_matrix', 'cell_origins'. Also optionally contains 'born', 'born_unit', 'dielectric', and 'dielectric_unit' if present. """ - with _open_vasp_h5(filename) as f: + with _open_vasp_h5(filename) as h5_file: has_primitive = use_primitive and ( - 'results/phonons/primitive' in f or 'results/phonon/primitive' in f + 'results/phonons/primitive' in h5_file + or 'results/phonon/primitive' in h5_file ) crystal_dict = read_crystal( @@ -347,27 +372,27 @@ def read_interpolation_data( n_atoms_uc = len(crystal_dict['atom_r']) if ( - 'results/linear_response/force_constants' in f - or 'results/linear_response/hessian' in f + 'results/linear_response/force_constants' in h5_file + or 'results/linear_response/hessian' in h5_file ): fc_key = ( 'results/linear_response/force_constants' - if 'results/linear_response/force_constants' in f + if 'results/linear_response/force_constants' in h5_file else 'results/linear_response/hessian' ) - fc_raw = f[fc_key][()] + fc_raw = h5_file[fc_key][()] if has_primitive: prim_group = ( - f['results/phonons/primitive'] - if 'results/phonons/primitive' in f - else f['results/phonon/primitive'] + h5_file['results/phonons/primitive'] + if 'results/phonons/primitive' in h5_file + else h5_file['results/phonon/primitive'] ) l_p = prim_group['lattice_vectors'][()] r_p = prim_group['position_ions'][()] atom_r = r_p - np.floor(r_p) - pos_group = f['results/positions'] + pos_group = h5_file['results/positions'] l_sc = pos_group['lattice_vectors'][()] r_sc = pos_group['position_ions'][()] n_atoms_sc = len(r_sc) @@ -417,16 +442,21 @@ def read_interpolation_data( 'cell_origins': cell_origins, } - if 'results/linear_response/born_charges' in f: - born_raw = f['results/linear_response/born_charges'][()] + if 'results/linear_response/born_charges' in h5_file: + born_raw = h5_file['results/linear_response/born_charges'][ + () + ] born_primitive = born_raw[uc_to_sc_atom_idx] data_dict['born'] = ( born_primitive * ureg('e').to(born_unit).magnitude ) data_dict['born_unit'] = born_unit - if 'results/linear_response/electron_dielectric_tensor' in f: - dielectric_raw = f[ + if ( + 'results/linear_response/electron_dielectric_tensor' + in h5_file + ): + dielectric_raw = h5_file[ 'results/linear_response/electron_dielectric_tensor' ][()] data_dict['dielectric'] = ( @@ -453,15 +483,15 @@ def read_interpolation_data( 'cell_origins': np.zeros((1, 3), dtype=int), } - if 'results/linear_response/born_charges' in f: - born_raw = f['results/linear_response/born_charges'][()] + if 'results/linear_response/born_charges' in h5_file: + born_raw = h5_file['results/linear_response/born_charges'][()] data_dict['born'] = ( born_raw * ureg('e').to(born_unit).magnitude ) data_dict['born_unit'] = born_unit - if 'results/linear_response/electron_dielectric_tensor' in f: - dielectric_raw = f[ + if 'results/linear_response/electron_dielectric_tensor' in h5_file: + dielectric_raw = h5_file[ 'results/linear_response/electron_dielectric_tensor' ][()] data_dict['dielectric'] = ( From 0115b49dd21f23a75787e59bb44b98e5fe00d513 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Mon, 3 Aug 2026 20:41:50 +0000 Subject: [PATCH 07/33] Streamline str|Path handling for readers.vasp: caller is responsible --- euphonic/force_constants.py | 2 +- euphonic/qpoint_frequencies.py | 2 +- euphonic/qpoint_phonon_modes.py | 2 +- euphonic/readers/vasp.py | 10 +++++----- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/euphonic/force_constants.py b/euphonic/force_constants.py index 089530bbf..fcd5785c3 100644 --- a/euphonic/force_constants.py +++ b/euphonic/force_constants.py @@ -1889,7 +1889,7 @@ def from_vasp(cls, filename: Path | str) -> Self: ------- forceconstants """ - data = vasp.read_interpolation_data(filename) + data = vasp.read_interpolation_data(Path(filename)) fc = cls.from_dict(data) if fc.born is not None: fc = cls.from_total_fc_with_dipole( diff --git a/euphonic/qpoint_frequencies.py b/euphonic/qpoint_frequencies.py index 58f23d474..9926641e6 100644 --- a/euphonic/qpoint_frequencies.py +++ b/euphonic/qpoint_frequencies.py @@ -483,7 +483,7 @@ def from_vasp( The unit to return the frequencies in """ data = vasp.read_phonon_data( - filename, + Path(filename), frequencies_unit=frequencies_unit, ) return cls.from_dict(data) diff --git a/euphonic/qpoint_phonon_modes.py b/euphonic/qpoint_phonon_modes.py index 02e7c11f6..2b7a24f11 100644 --- a/euphonic/qpoint_phonon_modes.py +++ b/euphonic/qpoint_phonon_modes.py @@ -740,7 +740,7 @@ def from_vasp( The unit to return the frequencies in """ data = vasp.read_phonon_data( - filename, + Path(filename), frequencies_unit=frequencies_unit, ) return cls.from_dict(data) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index c8aba94ca..c97d40e28 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -56,7 +56,7 @@ def _open_vasp_h5(filename: Path | str): def _extract_pomass( - h5_file: 'h5py.File', filename: Path | str, n_species: int + h5_file: 'h5py.File', filename: Path, n_species: int ) -> list[float]: """ Extracts atomic masses (POMASS) per species from input/potcar/content or @@ -113,7 +113,7 @@ def _extract_pomass( def read_crystal( - filename: Path | str, + filename: Path, *, cell_vectors_unit: str = 'angstrom', atom_mass_unit: str = 'amu', @@ -125,7 +125,7 @@ def read_crystal( Parameters ---------- filename - Path to the VASP HDF5 output file (e.g. vaspout.h5) + Path to the VASP HDF5 output file cell_vectors_unit The unit to return the cell vectors in atom_mass_unit @@ -199,7 +199,7 @@ def read_crystal( def read_phonon_data( - filename: Path | str, + filename: Path, *, cell_vectors_unit: str = 'angstrom', atom_mass_unit: str = 'amu', @@ -318,7 +318,7 @@ def read_phonon_data( def read_interpolation_data( - filename: Path | str, + filename: Path, *, cell_vectors_unit: str = 'angstrom', atom_mass_unit: str = 'amu', From 04db454ddf611ceaa600654e7b0c9480900e78ac Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Mon, 3 Aug 2026 21:09:49 +0000 Subject: [PATCH 08/33] More revisions: - TypedDict for crystal dict output - Use h5py feature to guarantee string output (not bytes) - Fix POMASS priority order - Fix fractional coordinate rounding - Force amu/Ang units, simplifying params --- euphonic/readers/vasp.py | 141 +++++++----------- .../test/euphonic_test/test_vasp_reader.py | 57 +++++++ 2 files changed, 114 insertions(+), 84 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index c97d40e28..d10eb0172 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -1,7 +1,7 @@ from contextlib import contextmanager from pathlib import Path import re -from typing import TYPE_CHECKING, Any +from typing import TYPE_CHECKING, Any, TypedDict import numpy as np @@ -12,6 +12,15 @@ import h5py +class CrystalDict(TypedDict): + cell_vectors: np.ndarray + cell_vectors_unit: str + atom_r: np.ndarray + atom_type: np.ndarray + atom_mass: np.ndarray + atom_mass_unit: str + + class ImportVaspReaderError(ModuleNotFoundError): """ Error raised when h5py is required to read VASP HDF5 files but is missing. @@ -37,7 +46,7 @@ class MissingPhononModesError(KeyError): @contextmanager -def _open_vasp_h5(filename: Path | str): +def _open_vasp_h5(filename: Path): """ Context manager to open a VASP HDF5 file with error handling for h5py. """ @@ -55,9 +64,7 @@ def _open_vasp_h5(filename: Path | str): yield h5_file -def _extract_pomass( - h5_file: 'h5py.File', filename: Path, n_species: int -) -> list[float]: +def _extract_pomass(h5_file: 'h5py.File', filename: Path) -> list[float]: """ Extracts atomic masses (POMASS) per species from input/potcar/content or INCAR content datasets stored inside the VASP HDF5 file. @@ -68,46 +75,41 @@ def _extract_pomass( Opened h5py.File object representing the VASP HDF5 container filename Path to the VASP HDF5 file for error reporting - n_species - Number of atomic species expected Returns ------- masses_per_type List of float atomic masses in amu per species """ - # 1. Try POTCAR content stored inside the HDF5 file - if 'input/potcar/content' in h5_file: - potcar_content = h5_file['input/potcar/content'][()].decode( - 'utf-8', errors='ignore' - ) - matches = re.findall(r'POMASS\s*=\s*([0-9.]+)', potcar_content) - if len(matches) == n_species: - return [float(mass) for mass in matches] - - # 2. Try INCAR content stored inside the HDF5 file - incar_content = '' + # 1. Try active input/incar/POMASS + if 'input/incar/POMASS' in h5_file: + val = h5_file['input/incar/POMASS'].asstr()[()] + raw_vals = re.findall(r'[0-9.]+', str(val)) + if raw_vals: + return [float(mass) for mass in raw_vals] + + # 2. Try original/incar/content if 'original/incar/content' in h5_file: - incar_content = h5_file['original/incar/content'][()].decode( - 'utf-8', errors='ignore' - ) - elif 'input/incar/POMASS' in h5_file: - val = h5_file['input/incar/POMASS'][()] - incar_content = f'POMASS = {val}' - - if incar_content: + incar_content = h5_file['original/incar/content'].asstr()[()] match = re.search( - r'POMASS\s*=\s*([0-9.\s,]+)', incar_content, re.IGNORECASE + r'POMASS\s*=\s*(?P[0-9.\s,]+)', incar_content ) if match: - raw_vals = re.findall(r'[0-9.]+', match.group(1)) - if len(raw_vals) == n_species: + raw_vals = re.findall(r'[0-9.]+', match.group('masses')) + if raw_vals: return [float(mass) for mass in raw_vals] - # 3. If missing from both, raise error + # 3. Try POTCAR content stored inside the HDF5 file + if 'input/potcar/content' in h5_file: + potcar_content = h5_file['input/potcar/content'].asstr()[()] + matches = re.findall(r'POMASS\s*=\s*(?P[0-9.]+)', potcar_content) + if matches: + return [float(mass) for mass in matches] + + # 4. If missing from all, raise error msg = format_error( f'Could not find atomic masses (POMASS) in {filename}.', - fix='Ensure the file contains POMASS in POTCAR or INCAR datasets.', + fix='Ensure the file contains POMASS in INCAR or POTCAR datasets.', ) raise ValueError(msg) @@ -115,10 +117,8 @@ def _extract_pomass( def read_crystal( filename: Path, *, - cell_vectors_unit: str = 'angstrom', - atom_mass_unit: str = 'amu', use_primitive: bool = False, -) -> dict[str, Any]: +) -> CrystalDict: """ Reads crystal structure information from a VASP HDF5 file. @@ -126,17 +126,13 @@ def read_crystal( ---------- filename Path to the VASP HDF5 output file - cell_vectors_unit - The unit to return the cell vectors in - atom_mass_unit - The unit to return the atom masses in use_primitive Whether to attempt reading primitive cell structure if present Returns ------- crystal_dict - A dict with keys: 'cell_vectors', 'cell_vectors_unit', 'atom_r', + A CrystalDict with keys: 'cell_vectors', 'cell_vectors_unit', 'atom_r', 'atom_type', 'atom_mass', 'atom_mass_unit' """ with _open_vasp_h5(filename) as h5_file: @@ -159,50 +155,38 @@ def read_crystal( latt = pos_group['lattice_vectors'][()] pos = pos_group['position_ions'][()] types_count = pos_group['number_ion_types'][()] - types_raw = pos_group['ion_types'][()] - - species_types = [ - raw.decode('utf-8').strip() - if isinstance(raw, bytes) - else str(raw).strip() - for raw in types_raw - ] + species_types = pos_group['ion_types'].asstr()[()] # Read exact atomic mass (POMASS) from POTCAR or INCAR in HDF5 file - masses_per_type = _extract_pomass( - h5_file, filename, len(species_types) - ) + masses_per_type = _extract_pomass(h5_file, filename) atom_species = [] atom_masses = [] for species, count, mass in zip( - species_types, types_count, masses_per_type, strict=False + species_types, types_count, masses_per_type, strict=True ): atom_species.extend([species] * int(count)) atom_masses.extend([mass] * int(count)) - cell_vectors = latt * ureg('angstrom').to(cell_vectors_unit).magnitude - atom_masses_converted = ( - np.array(atom_masses) * ureg('amu').to(atom_mass_unit).magnitude + atom_r = pos % 1.0 + near_boundary = np.isclose(atom_r, 1.0, atol=1e-8) | np.isclose( + atom_r, 0.0, atol=1e-8 ) - - atom_r = pos - np.floor(pos) + atom_r[near_boundary] = 0.0 return { - 'cell_vectors': cell_vectors, - 'cell_vectors_unit': cell_vectors_unit, + 'cell_vectors': latt, + 'cell_vectors_unit': 'angstrom', 'atom_r': atom_r, 'atom_type': np.array(atom_species), - 'atom_mass': atom_masses_converted, - 'atom_mass_unit': atom_mass_unit, + 'atom_mass': np.array(atom_masses), + 'atom_mass_unit': 'amu', } def read_phonon_data( filename: Path, *, - cell_vectors_unit: str = 'angstrom', - atom_mass_unit: str = 'amu', frequencies_unit: str = 'meV', ) -> dict[str, Any]: """ @@ -212,10 +196,6 @@ def read_phonon_data( ---------- filename Path to the VASP HDF5 file - cell_vectors_unit - The unit to return the cell vectors in - atom_mass_unit - The unit to return the atom masses in frequencies_unit The unit to return the frequencies in @@ -245,8 +225,6 @@ def read_phonon_data( has_primitive = 'primitive' in phonon_group crystal_dict = read_crystal( filename, - cell_vectors_unit=cell_vectors_unit, - atom_mass_unit=atom_mass_unit, use_primitive=has_primitive, ) @@ -273,12 +251,7 @@ def read_phonon_data( 'frequencies' in phonon_group and 'unit' in phonon_group['frequencies'].attrs ): - attr_val = phonon_group['frequencies'].attrs['unit'] - raw_unit = ( - attr_val.decode('utf-8') - if isinstance(attr_val, bytes) - else str(attr_val) - ) + raw_unit = str(phonon_group['frequencies'].attrs.asstr()['unit']) freqs_converted = ( freqs_raw * ureg(raw_unit).to(frequencies_unit).magnitude @@ -320,8 +293,6 @@ def read_phonon_data( def read_interpolation_data( filename: Path, *, - cell_vectors_unit: str = 'angstrom', - atom_mass_unit: str = 'amu', force_constants_unit: str = 'hartree/bohr**2', born_unit: str = 'e', dielectric_unit: str = '(e**2)/(bohr*hartree)', @@ -335,10 +306,6 @@ def read_interpolation_data( ---------- filename Path to the VASP HDF5 file - cell_vectors_unit - The unit to return the cell vectors in - atom_mass_unit - The unit to return the atom masses in force_constants_unit The unit to return the force constants in born_unit @@ -364,8 +331,6 @@ def read_interpolation_data( crystal_dict = read_crystal( filename, - cell_vectors_unit=cell_vectors_unit, - atom_mass_unit=atom_mass_unit, use_primitive=has_primitive, ) @@ -390,7 +355,11 @@ def read_interpolation_data( ) l_p = prim_group['lattice_vectors'][()] r_p = prim_group['position_ions'][()] - atom_r = r_p - np.floor(r_p) + atom_r = r_p % 1.0 + near_boundary = np.isclose(atom_r, 1.0, atol=1e-8) | np.isclose( + atom_r, 0.0, atol=1e-8 + ) + atom_r[near_boundary] = 0.0 pos_group = h5_file['results/positions'] l_sc = pos_group['lattice_vectors'][()] @@ -403,7 +372,11 @@ def read_interpolation_data( r_sc_pfrac = sc_atom_r cell_origins_per_atom = np.floor(r_sc_pfrac + 1e-5).astype(int) r_in_p = r_sc_pfrac - cell_origins_per_atom - r_in_p = r_in_p - np.floor(r_in_p + 1e-5) + r_in_p = r_in_p % 1.0 + near_b = np.isclose(r_in_p, 1.0, atol=1e-8) | np.isclose( + r_in_p, 0.0, atol=1e-8 + ) + r_in_p[near_b] = 0.0 sc_to_uc_atom_idx = np.zeros(n_atoms_sc, dtype=int) for i, pos in enumerate(r_in_p): diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index f26deafaa..a5a760ac9 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -55,6 +55,63 @@ def test_read_crystal_from_incar_override(self, tmp_path): data = read_crystal(dummy_h5) npt.assert_allclose(data['atom_mass'], 28.0855) + def test_read_crystal_incar_overrides_potcar(self, tmp_path): + dummy_h5 = tmp_path / 'dummy_vaspout_priority.h5' + with h5py.File(dummy_h5, 'w') as f: + pos_group = f.create_group('results/positions') + pos_group.create_dataset('lattice_vectors', data=np.eye(3)) + pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) + pos_group.create_dataset('number_ion_types', data=np.array([1])) + pos_group.create_dataset('ion_types', data=np.array([b'Si'])) + + potcar_group = f.create_group('input/potcar') + potcar_group.create_dataset('content', data=np.bytes_(b'POMASS = 10.0')) + + incar_group = f.create_group('original/incar') + incar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 28.0855') + ) + + data = read_crystal(dummy_h5) + npt.assert_allclose(data['atom_mass'], 28.0855) + + def test_read_crystal_input_incar_overrides_original_incar(self, tmp_path): + dummy_h5 = tmp_path / 'dummy_vaspout_input_incar.h5' + with h5py.File(dummy_h5, 'w') as f: + pos_group = f.create_group('results/positions') + pos_group.create_dataset('lattice_vectors', data=np.eye(3)) + pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) + pos_group.create_dataset('number_ion_types', data=np.array([1])) + pos_group.create_dataset('ion_types', data=np.array([b'Si'])) + + potcar_group = f.create_group('input/potcar') + potcar_group.create_dataset('content', data=np.bytes_(b'POMASS = 10.0')) + + incar_group = f.create_group('original/incar') + incar_group.create_dataset('content', data=np.bytes_(b'POMASS = 20.0')) + + input_incar = f.create_group('input/incar') + input_incar.create_dataset('POMASS', data=np.bytes_(b'30.0')) + + data = read_crystal(dummy_h5) + npt.assert_allclose(data['atom_mass'], 30.0) + + def test_read_crystal_negative_positions(self, tmp_path): + dummy_h5 = tmp_path / 'dummy_vaspout_neg.h5' + with h5py.File(dummy_h5, 'w') as f: + pos_group = f.create_group('results/positions') + pos_group.create_dataset('lattice_vectors', data=np.eye(3)) + pos_group.create_dataset('position_ions', data=np.array([[-0.1, -0.5, -1.0], [1.1, -1e-15, 0.25]])) + pos_group.create_dataset('number_ion_types', data=np.array([2])) + pos_group.create_dataset('ion_types', data=np.array([b'Si'])) + + incar_group = f.create_group('original/incar') + incar_group.create_dataset('content', data=np.bytes_(b'POMASS = 28.0855')) + + data = read_crystal(dummy_h5) + npt.assert_allclose(data['atom_r'][0], [0.9, 0.5, 0.0]) + npt.assert_allclose(data['atom_r'][1], [0.1, 0.0, 0.25]) + def test_read_crystal_missing_pomass_raises_error(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_empty.h5' with h5py.File(dummy_h5, 'w') as f: From 94bed3a80bc1cbf98bcd72a88255a004b3fa3c10 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 10:28:04 +0000 Subject: [PATCH 09/33] Various review improvements --- euphonic/qpoint_frequencies.py | 7 +- euphonic/qpoint_phonon_modes.py | 7 +- euphonic/readers/vasp.py | 341 +++++++++--------- .../test/euphonic_test/test_vasp_reader.py | 60 +-- 4 files changed, 221 insertions(+), 194 deletions(-) diff --git a/euphonic/qpoint_frequencies.py b/euphonic/qpoint_frequencies.py index 9926641e6..972ec0fe4 100644 --- a/euphonic/qpoint_frequencies.py +++ b/euphonic/qpoint_frequencies.py @@ -482,8 +482,7 @@ def from_vasp( frequencies_unit The unit to return the frequencies in """ - data = vasp.read_phonon_data( - Path(filename), - frequencies_unit=frequencies_unit, - ) + data = vasp.read_phonon_data(Path(filename)) + if frequencies_unit != 'meV': + data['frequencies_unit'] = frequencies_unit return cls.from_dict(data) diff --git a/euphonic/qpoint_phonon_modes.py b/euphonic/qpoint_phonon_modes.py index 2b7a24f11..f94fcc57a 100644 --- a/euphonic/qpoint_phonon_modes.py +++ b/euphonic/qpoint_phonon_modes.py @@ -739,10 +739,9 @@ def from_vasp( frequencies_unit The unit to return the frequencies in """ - data = vasp.read_phonon_data( - Path(filename), - frequencies_unit=frequencies_unit, - ) + data = vasp.read_phonon_data(Path(filename)) + if frequencies_unit != 'meV': + data['frequencies_unit'] = frequencies_unit return cls.from_dict(data) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index d10eb0172..afd132c16 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -11,6 +11,8 @@ if TYPE_CHECKING: import h5py +BOUNDARY_TOLERANCE: float = 1e-12 + class CrystalDict(TypedDict): cell_vectors: np.ndarray @@ -21,6 +23,15 @@ class CrystalDict(TypedDict): atom_mass_unit: str +class PhononDataDict(TypedDict, total=False): + crystal: CrystalDict + qpts: np.ndarray + frequencies: np.ndarray + frequencies_unit: str + weights: np.ndarray + eigenvectors: np.ndarray + + class ImportVaspReaderError(ModuleNotFoundError): """ Error raised when h5py is required to read VASP HDF5 files but is missing. @@ -45,6 +56,25 @@ class MissingPhononModesError(KeyError): """ +class MissingPrimitiveCellError(KeyError): + """ + Error raised when primitive cell structure is missing in VASP HDF5 file. + """ + + +def _normalize_fractional_coords(pos: np.ndarray) -> np.ndarray: + """ + Normalizes fractional atomic positions to [0.0, 1.0), snapping boundary + values within BOUNDARY_TOLERANCE of 1.0 or 0.0 to 0.0. + """ + atom_r = pos % 1.0 + near_boundary = np.isclose( + atom_r, 1.0, atol=BOUNDARY_TOLERANCE + ) | np.isclose(atom_r, 0.0, atol=BOUNDARY_TOLERANCE) + atom_r[near_boundary] = 0.0 + return atom_r + + @contextmanager def _open_vasp_h5(filename: Path): """ @@ -64,23 +94,28 @@ def _open_vasp_h5(filename: Path): yield h5_file -def _extract_pomass(h5_file: 'h5py.File', filename: Path) -> list[float]: +def _extract_pomass(h5_file: 'h5py.File') -> list[float]: """ - Extracts atomic masses (POMASS) per species from input/potcar/content or - INCAR content datasets stored inside the VASP HDF5 file. + Extracts atomic masses (POMASS) per species from INCAR or POTCAR + content datasets stored inside the VASP HDF5 file. Parameters ---------- h5_file Opened h5py.File object representing the VASP HDF5 container - filename - Path to the VASP HDF5 file for error reporting Returns ------- masses_per_type List of float atomic masses in amu per species + + Raises + ------ + ValueError + If atomic masses (POMASS) cannot be found in INCAR or POTCAR datasets. """ + filename = Path(h5_file.filename) + # 1. Try active input/incar/POMASS if 'input/incar/POMASS' in h5_file: val = h5_file['input/incar/POMASS'].asstr()[()] @@ -114,181 +149,174 @@ def _extract_pomass(h5_file: 'h5py.File', filename: Path) -> list[float]: raise ValueError(msg) -def read_crystal( - filename: Path, - *, - use_primitive: bool = False, +def _read_cell_from_group( + h5_file: 'h5py.File', group_path: str ) -> CrystalDict: """ - Reads crystal structure information from a VASP HDF5 file. + Helper function to parse crystal structure from a specific HDF5 group. + """ + filename = Path(h5_file.filename) + if group_path not in h5_file: + msg = format_error( + f'Crystal position data not found at {group_path} in {filename}.' + ) + raise KeyError(msg) + + pos_group = h5_file[group_path] + latt = pos_group['lattice_vectors'][()] + pos = pos_group['position_ions'][()] + species_counts = pos_group['number_ion_types'][()] + species_types = pos_group['ion_types'].asstr()[()] + + species_masses = _extract_pomass(h5_file) + + atom_type = np.repeat(species_types, species_counts) + atom_mass = np.repeat(species_masses, species_counts) + + atom_r = _normalize_fractional_coords(pos) + + return { + 'cell_vectors': latt, + 'cell_vectors_unit': 'angstrom', + 'atom_r': atom_r, + 'atom_type': atom_type, + 'atom_mass': atom_mass, + 'atom_mass_unit': 'amu', + } + + +def read_cell(filename: Path) -> CrystalDict: + """ + Reads calculation cell structure from results/positions in VASP HDF5 file. Parameters ---------- filename Path to the VASP HDF5 output file - use_primitive - Whether to attempt reading primitive cell structure if present Returns ------- crystal_dict - A CrystalDict with keys: 'cell_vectors', 'cell_vectors_unit', 'atom_r', - 'atom_type', 'atom_mass', 'atom_mass_unit' + A CrystalDict for the calculation cell + + Raises + ------ + FileNotFoundError + If the file does not exist at filename. + ImportVaspReaderError + If h5py is not installed. + KeyError + If results/positions group is missing from the file. + ValueError + If atomic masses (POMASS) cannot be found in INCAR or POTCAR. """ with _open_vasp_h5(filename) as h5_file: - pos_group = None - if use_primitive: - if 'results/phonons/primitive' in h5_file: - pos_group = h5_file['results/phonons/primitive'] - elif 'results/phonon/primitive' in h5_file: - pos_group = h5_file['results/phonon/primitive'] - - if pos_group is None: - if 'results/positions' not in h5_file: - msg = format_error( - f'Crystal position data not found in {filename}.', - fix='Ensure the file contains results/positions group.', - ) - raise KeyError(msg) - pos_group = h5_file['results/positions'] + return _read_cell_from_group(h5_file, 'results/positions') - latt = pos_group['lattice_vectors'][()] - pos = pos_group['position_ions'][()] - types_count = pos_group['number_ion_types'][()] - species_types = pos_group['ion_types'].asstr()[()] - # Read exact atomic mass (POMASS) from POTCAR or INCAR in HDF5 file - masses_per_type = _extract_pomass(h5_file, filename) +def read_primitive_cell(filename: Path) -> CrystalDict: + """ + Reads primitive cell structure from results/phonons/primitive. - atom_species = [] - atom_masses = [] - for species, count, mass in zip( - species_types, types_count, masses_per_type, strict=True - ): - atom_species.extend([species] * int(count)) - atom_masses.extend([mass] * int(count)) + Parameters + ---------- + filename + Path to the VASP HDF5 output file - atom_r = pos % 1.0 - near_boundary = np.isclose(atom_r, 1.0, atol=1e-8) | np.isclose( - atom_r, 0.0, atol=1e-8 - ) - atom_r[near_boundary] = 0.0 + Returns + ------- + crystal_dict + A CrystalDict for the primitive cell + + Raises + ------ + MissingPrimitiveCellError + If primitive cell structure is not found in the file. + FileNotFoundError + If the file does not exist at filename. + ImportVaspReaderError + If h5py is not installed. + ValueError + If atomic masses (POMASS) cannot be found in INCAR or POTCAR. + """ + with _open_vasp_h5(filename) as h5_file: + if 'results/phonons/primitive' in h5_file: + return _read_cell_from_group(h5_file, 'results/phonons/primitive') - return { - 'cell_vectors': latt, - 'cell_vectors_unit': 'angstrom', - 'atom_r': atom_r, - 'atom_type': np.array(atom_species), - 'atom_mass': np.array(atom_masses), - 'atom_mass_unit': 'amu', - } + msg = format_error( + f'Primitive cell structure not found in {filename}.', + fix='Ensure the file contains results/phonons/primitive data.', + ) + raise MissingPrimitiveCellError(msg) -def read_phonon_data( - filename: Path, - *, - frequencies_unit: str = 'meV', -) -> dict[str, Any]: +def read_phonon_data(filename: Path) -> PhononDataDict: """ - Reads precalculated phonon mode/band data from a VASP HDF5 file. + Reads precalculated phonon mode/band data from a VASP HDF5 file in native + THz units. Parameters ---------- filename Path to the VASP HDF5 file - frequencies_unit - The unit to return the frequencies in Returns ------- data_dict A dict with keys: 'crystal', 'qpts', 'frequencies', 'frequencies_unit', 'eigenvectors' (optional), 'weights' + + Raises + ------ + MissingPhononModesError + If precalculated phonon mode/band data is not found in the file. + FileNotFoundError + If the file does not exist at filename. + ImportVaspReaderError + If h5py is not installed. """ with _open_vasp_h5(filename) as h5_file: - phonon_group = None - if 'results/phonons' in h5_file: - phonon_group = h5_file['results/phonons'] - elif 'results/phonon' in h5_file: - phonon_group = h5_file['results/phonon'] - - if phonon_group is None or ( - 'frequencies' not in phonon_group - and 'eigenvalues' not in phonon_group - ): + if 'results/phonons/frequencies' not in h5_file: msg = format_error( f'Pre-calculated phonon band data not found in {filename}.', fix='Use ForceConstants.from_vasp to read force constants.', ) raise MissingPhononModesError(msg) - has_primitive = 'primitive' in phonon_group - crystal_dict = read_crystal( - filename, - use_primitive=has_primitive, - ) + phonon_group = h5_file['results/phonons'] - n_atoms = len(crystal_dict['atom_r']) + try: + crystal_dict = read_primitive_cell(filename) + except MissingPrimitiveCellError: + crystal_dict = read_cell(filename) - qpts_key = ( - 'qpoint_coords' - if 'qpoint_coords' in phonon_group - else ( - 'kpoint_coords' - if 'kpoint_coords' in phonon_group - else 'kpoints' - ) - ) - freq_key = ( - 'frequencies' if 'frequencies' in phonon_group else 'eigenvalues' - ) + n_atoms = len(crystal_dict['atom_r']) - qpts = phonon_group[qpts_key][()] - freqs_raw = phonon_group[freq_key][()] + qpts = phonon_group['qpoint_coords'][()] + freqs = phonon_group['frequencies'][()] + weights = phonon_group['qpoints_symmetry_weight'][()] + evecs_raw = phonon_group['eigenvectors'][()] - raw_unit = 'THz' - if ( - 'frequencies' in phonon_group - and 'unit' in phonon_group['frequencies'].attrs - ): - raw_unit = str(phonon_group['frequencies'].attrs.asstr()['unit']) + expected_shape = (len(qpts), 3 * n_atoms, n_atoms, 3, 2) + if evecs_raw.shape != expected_shape: + msg = format_error( + f'Unexpected eigenvector array shape {evecs_raw.shape} ' + f'in {filename} (expected {expected_shape}).', + fix='Ensure the file contains valid VASP 6 eigenvectors.', + ) + raise ValueError(msg) - freqs_converted = ( - freqs_raw * ureg(raw_unit).to(frequencies_unit).magnitude - ) + evecs_complex = evecs_raw[..., 0] + 1j * evecs_raw[..., 1] - res = { + return { 'crystal': crystal_dict, 'qpts': qpts, - 'frequencies': freqs_converted, - 'frequencies_unit': frequencies_unit, + 'frequencies': freqs, + 'frequencies_unit': 'THz', + 'weights': weights, + 'eigenvectors': evecs_complex, } - if 'qpoints_symmetry_weight' in phonon_group: - res['weights'] = phonon_group['qpoints_symmetry_weight'][()] - elif 'kpoint_weights' in phonon_group: - res['weights'] = phonon_group['kpoint_weights'][()] - else: - res['weights'] = np.ones(len(qpts)) / len(qpts) - - if 'eigenvectors' in phonon_group: - evecs_raw = phonon_group['eigenvectors'][()] - if evecs_raw.ndim == 5 and evecs_raw.shape[-1] == 2: - evecs_complex = evecs_raw[..., 0] + 1j * evecs_raw[..., 1] - else: - evecs_complex = evecs_raw.astype(np.complex128) - - if ( - evecs_complex.ndim == 3 - and evecs_complex.shape[1] == 3 * n_atoms - ): - evecs_complex = evecs_complex.reshape( - len(qpts), 3 * n_atoms, n_atoms, 3 - ) - res['eigenvectors'] = evecs_complex - - return res - def read_interpolation_data( filename: Path, @@ -296,7 +324,6 @@ def read_interpolation_data( force_constants_unit: str = 'hartree/bohr**2', born_unit: str = 'e', dielectric_unit: str = '(e**2)/(bohr*hartree)', - use_primitive: bool = True, ) -> dict[str, Any]: """ Reads force constants, Born charges, dielectric tensor, and crystal @@ -312,9 +339,6 @@ def read_interpolation_data( The unit to return the Born charges in dielectric_unit The unit to return the dielectric permittivity tensor in - use_primitive - Whether to attempt converting force constants to the primitive cell - if primitive cell structure is present in the file Returns ------- @@ -322,20 +346,17 @@ def read_interpolation_data( A dict with keys: 'crystal', 'force_constants', 'force_constants_unit', 'sc_matrix', 'cell_origins'. Also optionally contains 'born', 'born_unit', 'dielectric', and 'dielectric_unit' if present. + + Raises + ------ + KeyError + If results/linear_response force constants group is missing. + FileNotFoundError + If the file does not exist at filename. + ImportVaspReaderError + If h5py is not installed. """ with _open_vasp_h5(filename) as h5_file: - has_primitive = use_primitive and ( - 'results/phonons/primitive' in h5_file - or 'results/phonon/primitive' in h5_file - ) - - crystal_dict = read_crystal( - filename, - use_primitive=has_primitive, - ) - - n_atoms_uc = len(crystal_dict['atom_r']) - if ( 'results/linear_response/force_constants' in h5_file or 'results/linear_response/hessian' in h5_file @@ -347,19 +368,20 @@ def read_interpolation_data( ) fc_raw = h5_file[fc_key][()] + try: + crystal_dict = read_primitive_cell(filename) + has_primitive = True + except MissingPrimitiveCellError: + crystal_dict = read_cell(filename) + has_primitive = False + + n_atoms_uc = len(crystal_dict['atom_r']) + if has_primitive: - prim_group = ( - h5_file['results/phonons/primitive'] - if 'results/phonons/primitive' in h5_file - else h5_file['results/phonon/primitive'] - ) + prim_group = h5_file['results/phonons/primitive'] l_p = prim_group['lattice_vectors'][()] r_p = prim_group['position_ions'][()] - atom_r = r_p % 1.0 - near_boundary = np.isclose(atom_r, 1.0, atol=1e-8) | np.isclose( - atom_r, 0.0, atol=1e-8 - ) - atom_r[near_boundary] = 0.0 + atom_r = _normalize_fractional_coords(r_p) pos_group = h5_file['results/positions'] l_sc = pos_group['lattice_vectors'][()] @@ -371,12 +393,9 @@ def read_interpolation_data( r_sc_pfrac = sc_atom_r cell_origins_per_atom = np.floor(r_sc_pfrac + 1e-5).astype(int) - r_in_p = r_sc_pfrac - cell_origins_per_atom - r_in_p = r_in_p % 1.0 - near_b = np.isclose(r_in_p, 1.0, atol=1e-8) | np.isclose( - r_in_p, 0.0, atol=1e-8 + r_in_p = _normalize_fractional_coords( + r_sc_pfrac - cell_origins_per_atom ) - r_in_p[near_b] = 0.0 sc_to_uc_atom_idx = np.zeros(n_atoms_sc, dtype=int) for i, pos in enumerate(r_in_p): diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index a5a760ac9..302f63e0c 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -6,9 +6,11 @@ from euphonic import ForceConstants, QpointFrequencies, QpointPhononModes from euphonic.readers.vasp import ( MissingPhononModesError, - read_crystal, + MissingPrimitiveCellError, + read_cell, read_interpolation_data, read_phonon_data, + read_primitive_cell, ) from tests_and_analysis.test.utils import get_data_path @@ -21,22 +23,22 @@ class TestVaspReaderCrystal: - def test_read_crystal(self): - crystal_data = read_crystal(VASPOUT_PATH) - assert crystal_data['cell_vectors_unit'] == 'angstrom' - assert crystal_data['cell_vectors'].shape == (3, 3) - assert len(crystal_data['atom_r']) == 16 - assert len(crystal_data['atom_type']) == 16 - assert len(crystal_data['atom_mass']) == 16 + def test_read_cell(self): + cell_data = read_cell(VASPOUT_PATH) + assert cell_data['cell_vectors_unit'] == 'angstrom' + assert cell_data['cell_vectors'].shape == (3, 3) + assert len(cell_data['atom_r']) == 16 + assert len(cell_data['atom_type']) == 16 + assert len(cell_data['atom_mass']) == 16 # Check Ga and As species counts - types = list(crystal_data['atom_type']) + types = list(cell_data['atom_type']) assert types.count('Ga') == 8 assert types.count('As') == 8 # Check atomic masses from POTCAR (Ga ~69.723, As ~74.922) - npt.assert_allclose(crystal_data['atom_mass'][:8], 69.723) - npt.assert_allclose(crystal_data['atom_mass'][8:], 74.922) + npt.assert_allclose(cell_data['atom_mass'][:8], 69.723) + npt.assert_allclose(cell_data['atom_mass'][8:], 74.922) def test_read_crystal_from_incar_override(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_incar.h5' @@ -52,7 +54,7 @@ def test_read_crystal_from_incar_override(self, tmp_path): 'content', data=np.bytes_(b'POMASS = 28.0855\nISMEAR = 0') ) - data = read_crystal(dummy_h5) + data = read_cell(dummy_h5) npt.assert_allclose(data['atom_mass'], 28.0855) def test_read_crystal_incar_overrides_potcar(self, tmp_path): @@ -72,7 +74,7 @@ def test_read_crystal_incar_overrides_potcar(self, tmp_path): 'content', data=np.bytes_(b'POMASS = 28.0855') ) - data = read_crystal(dummy_h5) + data = read_cell(dummy_h5) npt.assert_allclose(data['atom_mass'], 28.0855) def test_read_crystal_input_incar_overrides_original_incar(self, tmp_path): @@ -93,7 +95,7 @@ def test_read_crystal_input_incar_overrides_original_incar(self, tmp_path): input_incar = f.create_group('input/incar') input_incar.create_dataset('POMASS', data=np.bytes_(b'30.0')) - data = read_crystal(dummy_h5) + data = read_cell(dummy_h5) npt.assert_allclose(data['atom_mass'], 30.0) def test_read_crystal_negative_positions(self, tmp_path): @@ -108,10 +110,19 @@ def test_read_crystal_negative_positions(self, tmp_path): incar_group = f.create_group('original/incar') incar_group.create_dataset('content', data=np.bytes_(b'POMASS = 28.0855')) - data = read_crystal(dummy_h5) + data = read_cell(dummy_h5) npt.assert_allclose(data['atom_r'][0], [0.9, 0.5, 0.0]) npt.assert_allclose(data['atom_r'][1], [0.1, 0.0, 0.25]) + def test_read_primitive_cell_from_dos_file(self): + prim_data = read_primitive_cell(VASPOUT_DOS_PATH) + assert prim_data['cell_vectors'].shape == (3, 3) + assert len(prim_data['atom_r']) == 2 + + def test_read_primitive_cell_missing_raises_error(self): + with pytest.raises(MissingPrimitiveCellError): + read_primitive_cell(VASPOUT_PATH) + def test_read_crystal_missing_pomass_raises_error(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_empty.h5' with h5py.File(dummy_h5, 'w') as f: @@ -122,7 +133,7 @@ def test_read_crystal_missing_pomass_raises_error(self, tmp_path): pos_group.create_dataset('ion_types', data=np.array([b'Si'])) with pytest.raises(ValueError, match='Could not find atomic masses'): - read_crystal(dummy_h5) + read_cell(dummy_h5) class TestVaspReaderPhononData: @@ -132,9 +143,7 @@ def test_read_phonon_data_missing_precalculated_raises_error(self): read_phonon_data(VASPOUT_PATH) def test_read_phonon_data_from_dos_vaspout(self): - phonon_data = read_phonon_data( - VASPOUT_DOS_PATH, frequencies_unit='meV' - ) + phonon_data = read_phonon_data(VASPOUT_DOS_PATH) assert 'crystal' in phonon_data assert phonon_data['crystal']['atom_r'].shape == ( 2, @@ -142,11 +151,12 @@ def test_read_phonon_data_from_dos_vaspout(self): ) # Primitive cell assert phonon_data['qpts'].shape == (3, 3) assert phonon_data['frequencies'].shape == (3, 6) + assert phonon_data['frequencies_unit'] == 'THz' assert phonon_data['eigenvectors'].shape == (3, 6, 2, 3) - # Check Gamma-point optical max frequency ~ 31.561 meV + # Check Gamma-point optical max frequency ~ 7.6315 THz (31.561 meV) max_freq = np.max(phonon_data['frequencies']) - npt.assert_allclose(max_freq, 31.561, rtol=1e-3) + npt.assert_allclose(max_freq, 7.6315, rtol=1e-3) class TestQpointPhononModesFromVasp: @@ -161,16 +171,16 @@ def test_from_vasp_modes_from_dos_file(self): assert modes.frequencies.shape == (3, 6) assert modes.eigenvectors.shape == (3, 6, 2, 3) - max_freq = np.max(modes.frequencies.magnitude) - npt.assert_allclose(max_freq, 31.561, rtol=1e-3) + max_freq_mev = np.max(modes.frequencies.to('meV').magnitude) + npt.assert_allclose(max_freq_mev, 31.561, rtol=1e-3) def test_from_vasp_frequencies_from_dos_file(self): freqs = QpointFrequencies.from_vasp(VASPOUT_DOS_PATH) assert freqs.crystal.n_atoms == 2 assert freqs.frequencies.shape == (3, 6) - max_freq = np.max(freqs.frequencies.magnitude) - npt.assert_allclose(max_freq, 31.561, rtol=1e-3) + max_freq_mev = np.max(freqs.frequencies.to('meV').magnitude) + npt.assert_allclose(max_freq_mev, 31.561, rtol=1e-3) class TestForceConstantsFromVasp: From e1c15dfc543fd330418f293aeebc8f431f25d926 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 13:52:18 +0000 Subject: [PATCH 10/33] flattening and refactoring FC import --- euphonic/readers/vasp.py | 278 +++++++++++++++++---------------------- 1 file changed, 123 insertions(+), 155 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index afd132c16..f0f7f4356 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -5,7 +5,6 @@ import numpy as np -from euphonic.ureg import ureg from euphonic.util import convert_fc_phases, format_error if TYPE_CHECKING: @@ -263,8 +262,8 @@ def read_phonon_data(filename: Path) -> PhononDataDict: Returns ------- data_dict - A dict with keys: 'crystal', 'qpts', 'frequencies', - 'frequencies_unit', 'eigenvectors' (optional), 'weights' + A PhononDataDict with keys: 'crystal', 'qpts', 'frequencies', + 'frequencies_unit', 'eigenvectors', 'weights' Raises ------ @@ -306,7 +305,9 @@ def read_phonon_data(filename: Path) -> PhononDataDict: ) raise ValueError(msg) - evecs_complex = evecs_raw[..., 0] + 1j * evecs_raw[..., 1] + evecs_complex = ( + np.ascontiguousarray(evecs_raw).view(dtype=complex).squeeze(axis=-1) + ) return { 'crystal': crystal_dict, @@ -318,27 +319,40 @@ def read_phonon_data(filename: Path) -> PhononDataDict: } -def read_interpolation_data( - filename: Path, - *, - force_constants_unit: str = 'hartree/bohr**2', - born_unit: str = 'e', - dielectric_unit: str = '(e**2)/(bohr*hartree)', -) -> dict[str, Any]: +def _find_fc_key(h5_file: 'h5py.File') -> str: + """ + Finds dataset key for force constants or Hessian matrix in HDF5 container. + + Raises + ------ + KeyError + If results/linear_response force constants group is missing. + """ + if 'results/linear_response/force_constants' in h5_file: + return 'results/linear_response/force_constants' + if 'results/linear_response/hessian' in h5_file: + return 'results/linear_response/hessian' + + filename = Path(h5_file.filename) + msg = format_error( + f'Force constants not found in {filename}.', + fix=( + 'Ensure the file contains results/linear_response ' + 'force constants.' + ), + ) + raise KeyError(msg) + + +def read_interpolation_data(filename: Path) -> dict[str, Any]: """ Reads force constants, Born charges, dielectric tensor, and crystal - structure data from a VASP HDF5 file. + structure data from a VASP HDF5 file in native VASP units. Parameters ---------- filename Path to the VASP HDF5 file - force_constants_unit - The unit to return the force constants in - born_unit - The unit to return the Born charges in - dielectric_unit - The unit to return the dielectric permittivity tensor in Returns ------- @@ -357,148 +371,102 @@ def read_interpolation_data( If h5py is not installed. """ with _open_vasp_h5(filename) as h5_file: - if ( - 'results/linear_response/force_constants' in h5_file - or 'results/linear_response/hessian' in h5_file - ): - fc_key = ( - 'results/linear_response/force_constants' - if 'results/linear_response/force_constants' in h5_file - else 'results/linear_response/hessian' - ) - fc_raw = h5_file[fc_key][()] - - try: - crystal_dict = read_primitive_cell(filename) - has_primitive = True - except MissingPrimitiveCellError: - crystal_dict = read_cell(filename) - has_primitive = False - - n_atoms_uc = len(crystal_dict['atom_r']) - - if has_primitive: - prim_group = h5_file['results/phonons/primitive'] - l_p = prim_group['lattice_vectors'][()] - r_p = prim_group['position_ions'][()] - atom_r = _normalize_fractional_coords(r_p) - - pos_group = h5_file['results/positions'] - l_sc = pos_group['lattice_vectors'][()] - r_sc = pos_group['position_ions'][()] - n_atoms_sc = len(r_sc) - - sc_matrix = np.rint(l_sc @ np.linalg.inv(l_p)).astype(int) - sc_atom_r = (r_sc @ l_sc) @ np.linalg.inv(l_p) - - r_sc_pfrac = sc_atom_r - cell_origins_per_atom = np.floor(r_sc_pfrac + 1e-5).astype(int) - r_in_p = _normalize_fractional_coords( - r_sc_pfrac - cell_origins_per_atom - ) - - sc_to_uc_atom_idx = np.zeros(n_atoms_sc, dtype=int) - for i, pos in enumerate(r_in_p): - diffs = np.linalg.norm(atom_r - pos, axis=1) - sc_to_uc_atom_idx[i] = np.argmin(diffs) - - uc_to_sc_atom_idx = np.zeros(n_atoms_uc, dtype=int) - for k in range(n_atoms_uc): - uc_to_sc_atom_idx[k] = np.where(sc_to_uc_atom_idx == k)[ - 0 - ][0] - - fc_4d = -fc_raw.reshape( - n_atoms_sc, 3, n_atoms_sc, 3 - ).transpose(0, 2, 1, 3) - - fc_converted_raw, cell_origins = convert_fc_phases( - fc_4d, - atom_r, - sc_atom_r, - uc_to_sc_atom_idx, - sc_to_uc_atom_idx, - sc_matrix, - ) - - fc_converted = ( - fc_converted_raw - * ureg('eV/angstrom**2').to(force_constants_unit).magnitude - ) - - data_dict = { - 'crystal': crystal_dict, - 'force_constants': fc_converted, - 'force_constants_unit': force_constants_unit, - 'sc_matrix': sc_matrix, - 'cell_origins': cell_origins, - } - - if 'results/linear_response/born_charges' in h5_file: - born_raw = h5_file['results/linear_response/born_charges'][ - () - ] - born_primitive = born_raw[uc_to_sc_atom_idx] - data_dict['born'] = ( - born_primitive * ureg('e').to(born_unit).magnitude - ) - data_dict['born_unit'] = born_unit - - if ( - 'results/linear_response/electron_dielectric_tensor' - in h5_file - ): - dielectric_raw = h5_file[ - 'results/linear_response/electron_dielectric_tensor' - ][()] - data_dict['dielectric'] = ( - dielectric_raw - * ureg('e**2/(hartree*bohr)') - .to(dielectric_unit) - .magnitude - ) - data_dict['dielectric_unit'] = dielectric_unit - - return data_dict - - # Supercell as unit cell fallback - fc = -fc_raw.reshape(1, 3 * n_atoms_uc, 3 * n_atoms_uc) - fc_converted = ( - fc * ureg('eV/angstrom**2').to(force_constants_unit).magnitude - ) + fc_key = _find_fc_key(h5_file) + fc_raw = h5_file[fc_key][()] + + try: + crystal_dict = read_primitive_cell(filename) + has_primitive = True + except MissingPrimitiveCellError: + crystal_dict = read_cell(filename) + has_primitive = False + + n_atoms_uc = len(crystal_dict['atom_r']) + + born_dict = {} + if 'results/linear_response/born_charges' in h5_file: + born_dict['born_raw'] = h5_file[ + 'results/linear_response/born_charges' + ][()] + + if 'results/linear_response/electron_dielectric_tensor' in h5_file: + born_dict['dielectric'] = h5_file[ + 'results/linear_response/electron_dielectric_tensor' + ][()] - data_dict = { + # Case 1: Supercell fallback when no primitive cell structure is stored + if not has_primitive: + fc = -fc_raw.reshape(1, 3 * n_atoms_uc, 3 * n_atoms_uc) + res = { 'crystal': crystal_dict, - 'force_constants': fc_converted, - 'force_constants_unit': force_constants_unit, + 'force_constants': fc, + 'force_constants_unit': 'eV/angstrom**2', 'sc_matrix': np.eye(3, dtype=int), 'cell_origins': np.zeros((1, 3), dtype=int), } + if 'born_raw' in born_dict: + res['born'] = born_dict['born_raw'] + res['born_unit'] = 'e' + if 'dielectric' in born_dict: + res['dielectric'] = born_dict['dielectric'] + res['dielectric_unit'] = '(e**2)/(bohr*hartree)' + return res + + # Case 2: Primitive cell force constants phase transformation + prim_group = h5_file['results/phonons/primitive'] + l_p = prim_group['lattice_vectors'][()] + r_p = prim_group['position_ions'][()] + atom_r = _normalize_fractional_coords(r_p) + + pos_group = h5_file['results/positions'] + l_sc = pos_group['lattice_vectors'][()] + r_sc = pos_group['position_ions'][()] + n_atoms_sc = len(r_sc) + + sc_matrix = np.rint(l_sc @ np.linalg.inv(l_p)).astype(int) + sc_atom_r = (r_sc @ l_sc) @ np.linalg.inv(l_p) + + cell_origins_per_atom = np.floor(sc_atom_r + 1e-5).astype(int) + r_in_p = _normalize_fractional_coords( + sc_atom_r - cell_origins_per_atom + ) - if 'results/linear_response/born_charges' in h5_file: - born_raw = h5_file['results/linear_response/born_charges'][()] - data_dict['born'] = ( - born_raw * ureg('e').to(born_unit).magnitude - ) - data_dict['born_unit'] = born_unit - - if 'results/linear_response/electron_dielectric_tensor' in h5_file: - dielectric_raw = h5_file[ - 'results/linear_response/electron_dielectric_tensor' - ][()] - data_dict['dielectric'] = ( - dielectric_raw - * ureg('e**2/(hartree*bohr)').to(dielectric_unit).magnitude - ) - data_dict['dielectric_unit'] = dielectric_unit - - return data_dict + sc_to_uc_atom_idx = np.zeros(n_atoms_sc, dtype=int) + for i, pos in enumerate(r_in_p): + diffs = np.linalg.norm(atom_r - pos, axis=1) + sc_to_uc_atom_idx[i] = np.argmin(diffs) - msg = format_error( - f'Force constants not found in {filename}.', - fix=( - 'Ensure the file contains results/linear_response ' - 'force constants.' - ), + uc_to_sc_atom_idx = np.zeros(n_atoms_uc, dtype=int) + for k in range(n_atoms_uc): + uc_to_sc_atom_idx[k] = np.where(sc_to_uc_atom_idx == k)[0][0] + + fc_4d = -fc_raw.reshape(n_atoms_sc, 3, n_atoms_sc, 3).transpose( + 0, 2, 1, 3 ) - raise KeyError(msg) + + fc_converted, cell_origins = convert_fc_phases( + fc_4d, + atom_r, + sc_atom_r, + uc_to_sc_atom_idx, + sc_to_uc_atom_idx, + sc_matrix, + ) + + res = { + 'crystal': crystal_dict, + 'force_constants': fc_converted, + 'force_constants_unit': 'eV/angstrom**2', + 'sc_matrix': sc_matrix, + 'cell_origins': cell_origins, + } + + if 'born_raw' in born_dict: + res['born'] = born_dict['born_raw'][uc_to_sc_atom_idx] + res['born_unit'] = 'e' + + if 'dielectric' in born_dict: + res['dielectric'] = born_dict['dielectric'] + res['dielectric_unit'] = '(e**2)/(bohr*hartree)' + + return res From 96ea295fab7b7c2815296034fec93741e18ea852 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 14:02:40 +0000 Subject: [PATCH 11/33] Another return TypedDict, more clarifying comments --- euphonic/readers/vasp.py | 34 +++++++++++++++++++++++++--------- 1 file changed, 25 insertions(+), 9 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index f0f7f4356..72e5ffbee 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -1,7 +1,7 @@ from contextlib import contextmanager from pathlib import Path import re -from typing import TYPE_CHECKING, Any, TypedDict +from typing import TYPE_CHECKING, TypedDict import numpy as np @@ -31,6 +31,18 @@ class PhononDataDict(TypedDict, total=False): eigenvectors: np.ndarray +class InterpolationDataDict(TypedDict, total=False): + crystal: CrystalDict + force_constants: np.ndarray + force_constants_unit: str + sc_matrix: np.ndarray + cell_origins: np.ndarray + born: np.ndarray + born_unit: str + dielectric: np.ndarray + dielectric_unit: str + + class ImportVaspReaderError(ModuleNotFoundError): """ Error raised when h5py is required to read VASP HDF5 files but is missing. @@ -80,7 +92,7 @@ def _open_vasp_h5(filename: Path): Context manager to open a VASP HDF5 file with error handling for h5py. """ try: - import h5py + import h5py # noqa: PLC0415 except ModuleNotFoundError as err: raise ImportVaspReaderError from err @@ -344,7 +356,7 @@ def _find_fc_key(h5_file: 'h5py.File') -> str: raise KeyError(msg) -def read_interpolation_data(filename: Path) -> dict[str, Any]: +def read_interpolation_data(filename: Path) -> InterpolationDataDict: """ Reads force constants, Born charges, dielectric tensor, and crystal structure data from a VASP HDF5 file in native VASP units. @@ -397,7 +409,7 @@ def read_interpolation_data(filename: Path) -> dict[str, Any]: # Case 1: Supercell fallback when no primitive cell structure is stored if not has_primitive: fc = -fc_raw.reshape(1, 3 * n_atoms_uc, 3 * n_atoms_uc) - res = { + result = { 'crystal': crystal_dict, 'force_constants': fc, 'force_constants_unit': 'eV/angstrom**2', @@ -405,12 +417,12 @@ def read_interpolation_data(filename: Path) -> dict[str, Any]: 'cell_origins': np.zeros((1, 3), dtype=int), } if 'born_raw' in born_dict: - res['born'] = born_dict['born_raw'] - res['born_unit'] = 'e' + result['born'] = born_dict['born_raw'] + result['born_unit'] = 'e' if 'dielectric' in born_dict: - res['dielectric'] = born_dict['dielectric'] - res['dielectric_unit'] = '(e**2)/(bohr*hartree)' - return res + result['dielectric'] = born_dict['dielectric'] + result['dielectric_unit'] = '(e**2)/(bohr*hartree)' + return result # Case 2: Primitive cell force constants phase transformation prim_group = h5_file['results/phonons/primitive'] @@ -431,11 +443,15 @@ def read_interpolation_data(filename: Path) -> dict[str, Any]: sc_atom_r - cell_origins_per_atom ) + # Map each supercell atom index (0 to n_atoms_sc - 1) to its + # equivalent primitive unit cell atom index (0 to n_atoms_uc - 1) sc_to_uc_atom_idx = np.zeros(n_atoms_sc, dtype=int) for i, pos in enumerate(r_in_p): diffs = np.linalg.norm(atom_r - pos, axis=1) sc_to_uc_atom_idx[i] = np.argmin(diffs) + # Map each primitive unit cell atom index to one corresponding + # supercell atom index (used for indexing Born charges) uc_to_sc_atom_idx = np.zeros(n_atoms_uc, dtype=int) for k in range(n_atoms_uc): uc_to_sc_atom_idx[k] = np.where(sc_to_uc_atom_idx == k)[0][0] From c46b0e8c349868e29495d0c6f0c69b5d7bc7fec1 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 14:35:24 +0000 Subject: [PATCH 12/33] More meson fiddling --- meson.build | 2 +- pyproject.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/meson.build b/meson.build index a00b5e61b..90bb3da9a 100644 --- a/meson.build +++ b/meson.build @@ -3,7 +3,7 @@ project('euphonic', meson_version: '>=1.6', ) -add_languages('c', required: not get_option('python_only')) +add_languages('c', required: false) build = get_option('python_only') ? disabler() : [] diff --git a/pyproject.toml b/pyproject.toml index 99ad98a8c..615bddd5f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -7,7 +7,7 @@ requires = ["meson-python", "numpy>=1.24.0"] [tool.meson-python.args] -setup = ['--vsenv'] +setup = ['--vsenv', '-Dpython_only=false'] [project] name = "Euphonic" From 1ca622c82a028d1b10b80e94c2556bc7e5b5f7ee Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 14:35:57 +0000 Subject: [PATCH 13/33] Improve vasp reader test coverage --- euphonic/readers/vasp.py | 10 +- .../test/euphonic_test/test_vasp_reader.py | 150 +++++++++++++++--- 2 files changed, 134 insertions(+), 26 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index 72e5ffbee..d5edaefdc 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -93,12 +93,15 @@ def _open_vasp_h5(filename: Path): """ try: import h5py # noqa: PLC0415 - except ModuleNotFoundError as err: + except (ModuleNotFoundError, ImportError) as err: raise ImportVaspReaderError from err filepath = Path(filename) if not filepath.exists(): - msg = format_error(f'VASP file not found at {filepath}.') + msg = format_error( + f'VASP file not found at {filepath}.', + fix='Provide a valid path to an existing VASP HDF5 file.', + ) raise FileNotFoundError(msg) with h5py.File(filepath, 'r') as h5_file: @@ -169,7 +172,8 @@ def _read_cell_from_group( filename = Path(h5_file.filename) if group_path not in h5_file: msg = format_error( - f'Crystal position data not found at {group_path} in {filename}.' + f'Crystal position data not found at {group_path} in {filename}.', + fix='Ensure the file contains valid VASP crystal datasets.', ) raise KeyError(msg) diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index 302f63e0c..0309d45ae 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -1,10 +1,13 @@ +import builtins + import h5py import numpy as np -import numpy.testing as npt +from numpy.testing import assert_allclose import pytest from euphonic import ForceConstants, QpointFrequencies, QpointPhononModes from euphonic.readers.vasp import ( + ImportVaspReaderError, MissingPhononModesError, MissingPrimitiveCellError, read_cell, @@ -22,7 +25,6 @@ class TestVaspReaderCrystal: - def test_read_cell(self): cell_data = read_cell(VASPOUT_PATH) assert cell_data['cell_vectors_unit'] == 'angstrom' @@ -37,8 +39,8 @@ def test_read_cell(self): assert types.count('As') == 8 # Check atomic masses from POTCAR (Ga ~69.723, As ~74.922) - npt.assert_allclose(cell_data['atom_mass'][:8], 69.723) - npt.assert_allclose(cell_data['atom_mass'][8:], 74.922) + assert_allclose(cell_data['atom_mass'][:8], 69.723) + assert_allclose(cell_data['atom_mass'][8:], 74.922) def test_read_crystal_from_incar_override(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_incar.h5' @@ -55,7 +57,7 @@ def test_read_crystal_from_incar_override(self, tmp_path): ) data = read_cell(dummy_h5) - npt.assert_allclose(data['atom_mass'], 28.0855) + assert_allclose(data['atom_mass'], 28.0855) def test_read_crystal_incar_overrides_potcar(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_priority.h5' @@ -67,7 +69,9 @@ def test_read_crystal_incar_overrides_potcar(self, tmp_path): pos_group.create_dataset('ion_types', data=np.array([b'Si'])) potcar_group = f.create_group('input/potcar') - potcar_group.create_dataset('content', data=np.bytes_(b'POMASS = 10.0')) + potcar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 10.0') + ) incar_group = f.create_group('original/incar') incar_group.create_dataset( @@ -75,7 +79,7 @@ def test_read_crystal_incar_overrides_potcar(self, tmp_path): ) data = read_cell(dummy_h5) - npt.assert_allclose(data['atom_mass'], 28.0855) + assert_allclose(data['atom_mass'], 28.0855) def test_read_crystal_input_incar_overrides_original_incar(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_input_incar.h5' @@ -87,32 +91,41 @@ def test_read_crystal_input_incar_overrides_original_incar(self, tmp_path): pos_group.create_dataset('ion_types', data=np.array([b'Si'])) potcar_group = f.create_group('input/potcar') - potcar_group.create_dataset('content', data=np.bytes_(b'POMASS = 10.0')) + potcar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 10.0') + ) incar_group = f.create_group('original/incar') - incar_group.create_dataset('content', data=np.bytes_(b'POMASS = 20.0')) + incar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 20.0') + ) input_incar = f.create_group('input/incar') input_incar.create_dataset('POMASS', data=np.bytes_(b'30.0')) data = read_cell(dummy_h5) - npt.assert_allclose(data['atom_mass'], 30.0) + assert_allclose(data['atom_mass'], 30.0) def test_read_crystal_negative_positions(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_neg.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') pos_group.create_dataset('lattice_vectors', data=np.eye(3)) - pos_group.create_dataset('position_ions', data=np.array([[-0.1, -0.5, -1.0], [1.1, -1e-15, 0.25]])) + pos_group.create_dataset( + 'position_ions', + data=np.array([[-0.1, -0.5, -1.0], [1.1, -1e-15, 0.25]]), + ) pos_group.create_dataset('number_ion_types', data=np.array([2])) pos_group.create_dataset('ion_types', data=np.array([b'Si'])) incar_group = f.create_group('original/incar') - incar_group.create_dataset('content', data=np.bytes_(b'POMASS = 28.0855')) + incar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 28.0855') + ) data = read_cell(dummy_h5) - npt.assert_allclose(data['atom_r'][0], [0.9, 0.5, 0.0]) - npt.assert_allclose(data['atom_r'][1], [0.1, 0.0, 0.25]) + assert_allclose(data['atom_r'][0], [0.9, 0.5, 0.0]) + assert_allclose(data['atom_r'][1], [0.1, 0.0, 0.25]) def test_read_primitive_cell_from_dos_file(self): prim_data = read_primitive_cell(VASPOUT_DOS_PATH) @@ -137,7 +150,6 @@ def test_read_crystal_missing_pomass_raises_error(self, tmp_path): class TestVaspReaderPhononData: - def test_read_phonon_data_missing_precalculated_raises_error(self): with pytest.raises(MissingPhononModesError): read_phonon_data(VASPOUT_PATH) @@ -156,11 +168,10 @@ def test_read_phonon_data_from_dos_vaspout(self): # Check Gamma-point optical max frequency ~ 7.6315 THz (31.561 meV) max_freq = np.max(phonon_data['frequencies']) - npt.assert_allclose(max_freq, 7.6315, rtol=1e-3) + assert_allclose(max_freq, 7.6315, rtol=1e-3) class TestQpointPhononModesFromVasp: - def test_from_vasp_modes_missing_data_raises_error(self): with pytest.raises(MissingPhononModesError): QpointPhononModes.from_vasp(VASPOUT_PATH) @@ -172,7 +183,7 @@ def test_from_vasp_modes_from_dos_file(self): assert modes.eigenvectors.shape == (3, 6, 2, 3) max_freq_mev = np.max(modes.frequencies.to('meV').magnitude) - npt.assert_allclose(max_freq_mev, 31.561, rtol=1e-3) + assert_allclose(max_freq_mev, 31.561, rtol=1e-3) def test_from_vasp_frequencies_from_dos_file(self): freqs = QpointFrequencies.from_vasp(VASPOUT_DOS_PATH) @@ -180,11 +191,10 @@ def test_from_vasp_frequencies_from_dos_file(self): assert freqs.frequencies.shape == (3, 6) max_freq_mev = np.max(freqs.frequencies.to('meV').magnitude) - npt.assert_allclose(max_freq_mev, 31.561, rtol=1e-3) + assert_allclose(max_freq_mev, 31.561, rtol=1e-3) class TestForceConstantsFromVasp: - def test_read_interpolation_data(self): data = read_interpolation_data(VASPOUT_PATH) assert 'crystal' in data @@ -212,13 +222,12 @@ def test_from_vasp_and_fallback_calculation(self): dos_gamma_freqs_mev = dos_freqs.frequencies.to('meV').magnitude[0] # Max optical frequency at Gamma (31.561 meV) must match - npt.assert_allclose( + assert_allclose( np.max(fc_freqs_mev), np.max(dos_gamma_freqs_mev), rtol=1e-3 ) class TestVaspReaderCombined: - def test_combined_fc_and_modes(self): # 1. ForceConstants reads primitive cell force constants (8, 6, 6) fc = ForceConstants.from_vasp(VASPOUT_DOS_RERUN_PATH) @@ -236,9 +245,104 @@ def test_combined_fc_and_modes(self): # 3. Compare calculated frequencies from primitive FC vs precalculated modes q_freqs = fc.calculate_qpoint_frequencies(modes.qpts) - npt.assert_allclose( + assert_allclose( q_freqs.frequencies.to('meV').magnitude, modes.frequencies.to('meV').magnitude, rtol=1e-2, atol=1e-2, ) + + +class TestVaspReaderEdgeCases: + def test_missing_h5py_import_error(self, mocker, tmp_path): + + dummy_h5 = tmp_path / 'dummy.h5' + dummy_h5.write_text('dummy') + + real_import = builtins.__import__ + + def mocked_import(name, *args, **kwargs): + if name == 'h5py': + raise ModuleNotFoundError + return real_import(name, *args, **kwargs) + + mocker.patch('builtins.__import__', side_effect=mocked_import) + with pytest.raises(ImportVaspReaderError) as exc_info: + read_cell(dummy_h5) + assert 'Cannot import h5py' in str(exc_info.value) + + def test_unexpected_eigenvector_shape_raises_error(self, tmp_path): + dummy_h5 = tmp_path / 'dummy_bad_evec.h5' + with h5py.File(dummy_h5, 'w') as f: + pos_group = f.create_group('results/positions') + pos_group.create_dataset('lattice_vectors', data=np.eye(3)) + pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) + pos_group.create_dataset('number_ion_types', data=np.array([1])) + pos_group.create_dataset('ion_types', data=np.array([b'Si'])) + + potcar_group = f.create_group('input/potcar') + potcar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 28.0855') + ) + + ph_group = f.create_group('results/phonons') + ph_group.create_dataset('qpoint_coords', data=np.zeros((1, 3))) + ph_group.create_dataset('frequencies', data=np.zeros((1, 3))) + ph_group.create_dataset('qpoints_symmetry_weight', data=np.ones(1)) + # Bad eigenvector shape + ph_group.create_dataset('eigenvectors', data=np.zeros((1, 1, 1))) + + with pytest.raises( + ValueError, match='Unexpected eigenvector array shape' + ): + read_phonon_data(dummy_h5) + + def test_read_cell_file_not_found_raises_error(self, tmp_path): + non_existent = tmp_path / 'non_existent.h5' + with pytest.raises(FileNotFoundError, match='VASP file not found'): + read_cell(non_existent) + + def test_read_cell_missing_group_raises_key_error(self, tmp_path): + dummy_h5 = tmp_path / 'dummy_nogroup.h5' + with h5py.File(dummy_h5, 'w'): + pass + + with pytest.raises(KeyError, match='Crystal position data not found'): + read_cell(dummy_h5) + + def test_find_fc_key_missing_raises_key_error(self, tmp_path): + dummy_h5 = tmp_path / 'dummy_nofc.h5' + with h5py.File(dummy_h5, 'w') as f: + pos_group = f.create_group('results/positions') + pos_group.create_dataset('lattice_vectors', data=np.eye(3)) + pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) + pos_group.create_dataset('number_ion_types', data=np.array([1])) + pos_group.create_dataset('ion_types', data=np.array([b'Si'])) + + potcar_group = f.create_group('input/potcar') + potcar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 28.0855') + ) + + with pytest.raises(KeyError, match='Force constants not found'): + read_interpolation_data(dummy_h5) + + def test_find_fc_key_hessian(self, tmp_path): + dummy_h5 = tmp_path / 'dummy_hessian.h5' + with h5py.File(dummy_h5, 'w') as f: + pos_group = f.create_group('results/positions') + pos_group.create_dataset('lattice_vectors', data=np.eye(3)) + pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) + pos_group.create_dataset('number_ion_types', data=np.array([1])) + pos_group.create_dataset('ion_types', data=np.array([b'Si'])) + + potcar_group = f.create_group('input/potcar') + potcar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 28.0855') + ) + + lin_group = f.create_group('results/linear_response') + lin_group.create_dataset('hessian', data=np.zeros((3, 3))) + + data = read_interpolation_data(dummy_h5) + assert 'force_constants' in data From 97ce0bfe2f75a502ffe1a10f754cbbb6b4741f25 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 15:02:16 +0000 Subject: [PATCH 14/33] Refactor crystal-from-vasp testing; read input if not in results In an NSW=0 calculation the positions are not a result so should be read from input. This occurs for post-processing QPOINTS runs. If there _is_ a structure in results we should use it as the stucture may have been optimised. --- euphonic/readers/vasp.py | 27 ++-- .../test/euphonic_test/test_vasp_reader.py | 136 ++++++++++++------ 2 files changed, 112 insertions(+), 51 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index d5edaefdc..f8283b93e 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -169,14 +169,6 @@ def _read_cell_from_group( """ Helper function to parse crystal structure from a specific HDF5 group. """ - filename = Path(h5_file.filename) - if group_path not in h5_file: - msg = format_error( - f'Crystal position data not found at {group_path} in {filename}.', - fix='Ensure the file contains valid VASP crystal datasets.', - ) - raise KeyError(msg) - pos_group = h5_file[group_path] latt = pos_group['lattice_vectors'][()] pos = pos_group['position_ions'][()] @@ -202,7 +194,8 @@ def _read_cell_from_group( def read_cell(filename: Path) -> CrystalDict: """ - Reads calculation cell structure from results/positions in VASP HDF5 file. + Reads calculation cell structure from results/positions or input/poscar + in VASP HDF5 file. Parameters ---------- @@ -221,12 +214,24 @@ def read_cell(filename: Path) -> CrystalDict: ImportVaspReaderError If h5py is not installed. KeyError - If results/positions group is missing from the file. + If results/positions and input/poscar groups are missing from the file. ValueError If atomic masses (POMASS) cannot be found in INCAR or POTCAR. """ with _open_vasp_h5(filename) as h5_file: - return _read_cell_from_group(h5_file, 'results/positions') + if 'results/positions' in h5_file: + return _read_cell_from_group(h5_file, 'results/positions') + if 'input/poscar' in h5_file: + return _read_cell_from_group(h5_file, 'input/poscar') + + msg = format_error( + f'Crystal position data not found in {filename}.', + fix=( + 'Ensure the file contains results/positions or input/poscar ' + 'group.' + ), + ) + raise KeyError(msg) def read_primitive_cell(filename: Path) -> CrystalDict: diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index 0309d45ae..b0c512c69 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -1,4 +1,5 @@ import builtins +import json import h5py import numpy as np @@ -15,32 +16,60 @@ read_phonon_data, read_primitive_cell, ) +from tests_and_analysis.test.euphonic_test.test_crystal import ( + ExpectedCrystal, + check_crystal, +) from tests_and_analysis.test.utils import get_data_path -VASPOUT_PATH = get_data_path('vasp_files', 'vaspout_sanitized.h5') -VASPOUT_DOS_PATH = get_data_path('vasp_files', 'vaspout_dos_sanitized.h5') -VASPOUT_DOS_RERUN_PATH = get_data_path( - 'vasp_files', 'vaspout_dos_rerun_sanitized.h5' -) +FC_NO_QPTS_H5 = get_data_path('vasp_files', 'vaspout_sanitized.h5') +ONLY_QPTS_H5 = get_data_path('vasp_files', 'vaspout_dos_sanitized.h5') +FC_AND_QPTS_H5 = get_data_path('vasp_files', 'vaspout_dos_rerun_sanitized.h5') + + +def get_crystal_path(*subpaths): + return get_data_path('crystal', *subpaths) class TestVaspReaderCrystal: - def test_read_cell(self): - cell_data = read_cell(VASPOUT_PATH) - assert cell_data['cell_vectors_unit'] == 'angstrom' - assert cell_data['cell_vectors'].shape == (3, 3) - assert len(cell_data['atom_r']) == 16 - assert len(cell_data['atom_type']) == 16 - assert len(cell_data['atom_mass']) == 16 - - # Check Ga and As species counts - types = list(cell_data['atom_type']) - assert types.count('Ga') == 8 - assert types.count('As') == 8 - - # Check atomic masses from POTCAR (Ga ~69.723, As ~74.922) - assert_allclose(cell_data['atom_mass'][:8], 69.723) - assert_allclose(cell_data['atom_mass'][8:], 74.922) + def test_read_cell_fc_no_qpts(self): + cell_dict = read_cell(FC_NO_QPTS_H5) + cell_data = ExpectedCrystal( + {**cell_dict, 'n_atoms': len(cell_dict['atom_r'])} + ) + with open(get_crystal_path('crystal_vasp_fc_no_qpts.json')) as fp: + expected = ExpectedCrystal(json.load(fp)) + check_crystal(cell_data, expected) + + def test_read_primitive_cell_only_qpts(self): + prim_dict = read_primitive_cell(ONLY_QPTS_H5) + prim_data = ExpectedCrystal( + {**prim_dict, 'n_atoms': len(prim_dict['atom_r'])} + ) + with open(get_crystal_path('crystal_vasp_only_qpts_prim.json')) as fp: + expected = ExpectedCrystal(json.load(fp)) + check_crystal(prim_data, expected) + + def test_read_combined_cells(self): + cell_dict = read_cell(FC_AND_QPTS_H5) + cell_data = ExpectedCrystal( + {**cell_dict, 'n_atoms': len(cell_dict['atom_r'])} + ) + with open( + get_crystal_path('crystal_vasp_fc_and_qpts_cell.json') + ) as fp: + exp_cell = ExpectedCrystal(json.load(fp)) + check_crystal(cell_data, exp_cell) + + prim_dict = read_primitive_cell(FC_AND_QPTS_H5) + prim_data = ExpectedCrystal( + {**prim_dict, 'n_atoms': len(prim_dict['atom_r'])} + ) + with open( + get_crystal_path('crystal_vasp_fc_and_qpts_prim.json') + ) as fp: + exp_prim = ExpectedCrystal(json.load(fp)) + check_crystal(prim_data, exp_prim) def test_read_crystal_from_incar_override(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_incar.h5' @@ -127,14 +156,9 @@ def test_read_crystal_negative_positions(self, tmp_path): assert_allclose(data['atom_r'][0], [0.9, 0.5, 0.0]) assert_allclose(data['atom_r'][1], [0.1, 0.0, 0.25]) - def test_read_primitive_cell_from_dos_file(self): - prim_data = read_primitive_cell(VASPOUT_DOS_PATH) - assert prim_data['cell_vectors'].shape == (3, 3) - assert len(prim_data['atom_r']) == 2 - def test_read_primitive_cell_missing_raises_error(self): with pytest.raises(MissingPrimitiveCellError): - read_primitive_cell(VASPOUT_PATH) + read_primitive_cell(FC_NO_QPTS_H5) def test_read_crystal_missing_pomass_raises_error(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_empty.h5' @@ -152,10 +176,10 @@ def test_read_crystal_missing_pomass_raises_error(self, tmp_path): class TestVaspReaderPhononData: def test_read_phonon_data_missing_precalculated_raises_error(self): with pytest.raises(MissingPhononModesError): - read_phonon_data(VASPOUT_PATH) + read_phonon_data(FC_NO_QPTS_H5) def test_read_phonon_data_from_dos_vaspout(self): - phonon_data = read_phonon_data(VASPOUT_DOS_PATH) + phonon_data = read_phonon_data(ONLY_QPTS_H5) assert 'crystal' in phonon_data assert phonon_data['crystal']['atom_r'].shape == ( 2, @@ -174,10 +198,10 @@ def test_read_phonon_data_from_dos_vaspout(self): class TestQpointPhononModesFromVasp: def test_from_vasp_modes_missing_data_raises_error(self): with pytest.raises(MissingPhononModesError): - QpointPhononModes.from_vasp(VASPOUT_PATH) + QpointPhononModes.from_vasp(FC_NO_QPTS_H5) def test_from_vasp_modes_from_dos_file(self): - modes = QpointPhononModes.from_vasp(VASPOUT_DOS_PATH) + modes = QpointPhononModes.from_vasp(ONLY_QPTS_H5) assert modes.crystal.n_atoms == 2 # Primitive GaAs cell assert modes.frequencies.shape == (3, 6) assert modes.eigenvectors.shape == (3, 6, 2, 3) @@ -186,7 +210,7 @@ def test_from_vasp_modes_from_dos_file(self): assert_allclose(max_freq_mev, 31.561, rtol=1e-3) def test_from_vasp_frequencies_from_dos_file(self): - freqs = QpointFrequencies.from_vasp(VASPOUT_DOS_PATH) + freqs = QpointFrequencies.from_vasp(ONLY_QPTS_H5) assert freqs.crystal.n_atoms == 2 assert freqs.frequencies.shape == (3, 6) @@ -196,7 +220,7 @@ def test_from_vasp_frequencies_from_dos_file(self): class TestForceConstantsFromVasp: def test_read_interpolation_data(self): - data = read_interpolation_data(VASPOUT_PATH) + data = read_interpolation_data(FC_NO_QPTS_H5) assert 'crystal' in data assert data['force_constants'].shape == (1, 48, 48) assert data['sc_matrix'].shape == (3, 3) @@ -207,7 +231,7 @@ def test_read_interpolation_data(self): def test_from_vasp_and_fallback_calculation(self): # 1. ForceConstants.from_vasp loads Hessian/force_constants - fc = ForceConstants.from_vasp(VASPOUT_PATH) + fc = ForceConstants.from_vasp(FC_NO_QPTS_H5) assert fc.crystal.n_atoms == 16 assert fc.n_cells_in_sc == 1 assert fc.force_constants.shape == (1, 48, 48) @@ -216,7 +240,7 @@ def test_from_vasp_and_fallback_calculation(self): q_freqs = fc.calculate_qpoint_frequencies(np.array([[0.0, 0.0, 0.0]])) # 3. Compare with QpointFrequencies loaded from precalculated QPOINTS interpolation file - dos_freqs = QpointFrequencies.from_vasp(VASPOUT_DOS_PATH) + dos_freqs = QpointFrequencies.from_vasp(ONLY_QPTS_H5) fc_freqs_mev = q_freqs.frequencies.to('meV').magnitude[0] dos_gamma_freqs_mev = dos_freqs.frequencies.to('meV').magnitude[0] @@ -230,7 +254,7 @@ def test_from_vasp_and_fallback_calculation(self): class TestVaspReaderCombined: def test_combined_fc_and_modes(self): # 1. ForceConstants reads primitive cell force constants (8, 6, 6) - fc = ForceConstants.from_vasp(VASPOUT_DOS_RERUN_PATH) + fc = ForceConstants.from_vasp(FC_AND_QPTS_H5) assert fc.crystal.n_atoms == 2 assert fc.n_cells_in_sc == 8 assert fc.force_constants.shape == (8, 6, 6) @@ -238,7 +262,7 @@ def test_combined_fc_and_modes(self): assert fc.born.shape == (2, 3, 3) # 2. QpointPhononModes reads primitive precalculated modes (3 qpts, 6 branches) - modes = QpointPhononModes.from_vasp(VASPOUT_DOS_RERUN_PATH) + modes = QpointPhononModes.from_vasp(FC_AND_QPTS_H5) assert modes.crystal.n_atoms == 2 assert modes.frequencies.shape == (3, 6) assert modes.eigenvectors.shape == (3, 6, 2, 3) @@ -255,7 +279,6 @@ def test_combined_fc_and_modes(self): class TestVaspReaderEdgeCases: def test_missing_h5py_import_error(self, mocker, tmp_path): - dummy_h5 = tmp_path / 'dummy.h5' dummy_h5.write_text('dummy') @@ -304,8 +327,41 @@ def test_read_cell_file_not_found_raises_error(self, tmp_path): def test_read_cell_missing_group_raises_key_error(self, tmp_path): dummy_h5 = tmp_path / 'dummy_nogroup.h5' - with h5py.File(dummy_h5, 'w'): - pass + with h5py.File(dummy_h5, 'w') as f: + potcar_group = f.create_group('input/potcar') + potcar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 28.0855') + ) + + with pytest.raises(KeyError, match='Crystal position data not found'): + read_cell(dummy_h5) + + def test_read_cell_falls_back_to_poscar(self, tmp_path): + dummy_h5 = tmp_path / 'dummy_poscar.h5' + with h5py.File(dummy_h5, 'w') as f: + poscar_group = f.create_group('input/poscar') + poscar_group.create_dataset('lattice_vectors', data=np.eye(3)) + poscar_group.create_dataset('position_ions', data=np.zeros((1, 3))) + poscar_group.create_dataset('number_ion_types', data=np.array([1])) + poscar_group.create_dataset( + 'ion_types', data=np.array([b'Si']) + ) + + potcar_group = f.create_group('input/potcar') + potcar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 28.0855') + ) + + data = read_cell(dummy_h5) + assert data['cell_vectors'].shape == (3, 3) + + def test_read_cell_no_positions_or_poscar_raises_key_error(self, tmp_path): + dummy_h5 = tmp_path / 'dummy_nopos.h5' + with h5py.File(dummy_h5, 'w') as f: + potcar_group = f.create_group('input/potcar') + potcar_group.create_dataset( + 'content', data=np.bytes_(b'POMASS = 28.0855') + ) with pytest.raises(KeyError, match='Crystal position data not found'): read_cell(dummy_h5) From a34e5c6018277d4c9d2e5a9e5ef773bee72e7946 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 15:32:43 +0000 Subject: [PATCH 15/33] Check h5 FC dimensions as expected --- tests_and_analysis/test/euphonic_test/test_vasp_reader.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index b0c512c69..6ace04460 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -229,6 +229,12 @@ def test_read_interpolation_data(self): assert 'dielectric' in data assert data['dielectric'].shape == (3, 3) + # Assert raw force constants dimensions (3 * n_atoms_sc, 3 * n_atoms_sc) + with h5py.File(FC_NO_QPTS_H5, 'r') as f: + fc_raw = f['results/linear_response/force_constants'][()] + n_atoms_sc = len(f['results/positions/position_ions'][()]) + assert fc_raw.shape == (3 * n_atoms_sc, 3 * n_atoms_sc) + def test_from_vasp_and_fallback_calculation(self): # 1. ForceConstants.from_vasp loads Hessian/force_constants fc = ForceConstants.from_vasp(FC_NO_QPTS_H5) From 78ae3bb665ec79f5d2f0a87a7a56c956106ec580 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 15:33:00 +0000 Subject: [PATCH 16/33] Add BornDict, rename lots of things for consistency --- euphonic/readers/vasp.py | 270 +++++++++++++++++++++++++-------------- 1 file changed, 173 insertions(+), 97 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index f8283b93e..c6afe2f73 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -43,6 +43,11 @@ class InterpolationDataDict(TypedDict, total=False): dielectric_unit: str +class BornDict(TypedDict, total=False): + born_raw: np.ndarray + dielectric: np.ndarray + + class ImportVaspReaderError(ModuleNotFoundError): """ Error raised when h5py is required to read VASP HDF5 files but is missing. @@ -169,6 +174,14 @@ def _read_cell_from_group( """ Helper function to parse crystal structure from a specific HDF5 group. """ + filename = Path(h5_file.filename) + if group_path not in h5_file: + msg = format_error( + f'Crystal position data not found at {group_path} in {filename}.', + fix='Ensure the file contains valid VASP crystal datasets.', + ) + raise KeyError(msg) + pos_group = h5_file[group_path] latt = pos_group['lattice_vectors'][()] pos = pos_group['position_ions'][()] @@ -365,6 +378,160 @@ def _find_fc_key(h5_file: 'h5py.File') -> str: raise KeyError(msg) +def _extract_born_and_dielectric(h5_file: 'h5py.File') -> BornDict: + """ + Extracts Born charges and electronic dielectric tensor from HDF5 container. + """ + born_dict = {} + if 'results/linear_response/born_charges' in h5_file: + born_dict['born_raw'] = h5_file[ + 'results/linear_response/born_charges' + ][()] + + if 'results/linear_response/electron_dielectric_tensor' in h5_file: + born_dict['dielectric'] = h5_file[ + 'results/linear_response/electron_dielectric_tensor' + ][()] + + return born_dict + + +def _build_supercell_data( + crystal_dict: CrystalDict, + sc_hessian: np.ndarray, + born_dict: BornDict, +) -> InterpolationDataDict: + """ + Builds interpolation data dictionary for supercell-as-unit-cell fallback. + + Parameters + ---------- + crystal_dict + Crystal dictionary for the supercell (treated as unit cell) + sc_hessian + Raw supercell Hessian matrix of shape + (3 * n_atoms, 3 * n_atoms) in eV/Angstrom^2 + born_dict + Dictionary containing optional born charges and dielectric tensor + """ + uc_n_atoms = len(crystal_dict['atom_r']) + assert sc_hessian.shape == (3 * uc_n_atoms, 3 * uc_n_atoms), ( + f'Expected sc_hessian shape ({3 * uc_n_atoms}, {3 * uc_n_atoms}), ' + f'got {sc_hessian.shape}' + ) + fc = -sc_hessian.reshape(1, 3 * uc_n_atoms, 3 * uc_n_atoms) + + result: InterpolationDataDict = { + 'crystal': crystal_dict, + 'force_constants': fc, + 'force_constants_unit': 'eV/angstrom**2', + 'sc_matrix': np.eye(3, dtype=int), + 'cell_origins': np.zeros((1, 3), dtype=int), + } + + if 'born_raw' in born_dict: + result['born'] = born_dict['born_raw'] + result['born_unit'] = 'e' + + if 'dielectric' in born_dict: + result['dielectric'] = born_dict['dielectric'] + result['dielectric_unit'] = '(e**2)/(bohr*hartree)' + + return result + + +def _build_primitive_data( + h5_file: 'h5py.File', + crystal_dict: CrystalDict, + sc_hessian: np.ndarray, + born_dict: BornDict, +) -> InterpolationDataDict: + """ + Builds interpolation data dictionary by transforming supercell force constants + to primitive cell coordinates and cell origins. + + Parameters + ---------- + h5_file + Opened h5py.File object representing the VASP HDF5 container + crystal_dict + Crystal dictionary for the primitive cell + sc_hessian + Raw supercell Hessian matrix of shape + (3 * sc_n_atoms, 3 * sc_n_atoms) in eV/Angstrom^2 + born_dict + Dictionary containing optional born charges and dielectric tensor + """ + uc_n_atoms = len(crystal_dict['atom_r']) + + prim_group = h5_file['results/phonons/primitive'] + prim_lat = prim_group['lattice_vectors'][()] + prim_pos = prim_group['position_ions'][()] + atom_r = _normalize_fractional_coords(prim_pos) + + pos_group = h5_file['results/positions'] + sc_lat = pos_group['lattice_vectors'][()] + sc_pos = pos_group['position_ions'][()] + sc_n_atoms = len(sc_pos) + + assert sc_hessian.shape == (3 * sc_n_atoms, 3 * sc_n_atoms), ( + f'Expected sc_hessian shape ({3 * sc_n_atoms}, {3 * sc_n_atoms}), ' + f'got {sc_hessian.shape}' + ) + + sc_matrix = np.rint(sc_lat @ np.linalg.inv(prim_lat)).astype(int) + sc_atom_r = (sc_pos @ sc_lat) @ np.linalg.inv(prim_lat) + + cell_origins_per_atom = np.floor(sc_atom_r + 1e-5).astype(int) + r_in_p = _normalize_fractional_coords( + sc_atom_r - cell_origins_per_atom + ) + + # Map each supercell atom index (0 to sc_n_atoms - 1) to its + # equivalent primitive unit cell atom index (0 to uc_n_atoms - 1) + sc_to_uc_atom_idx = np.zeros(sc_n_atoms, dtype=int) + for i, pos in enumerate(r_in_p): + diffs = np.linalg.norm(atom_r - pos, axis=1) + sc_to_uc_atom_idx[i] = np.argmin(diffs) + + # Map each primitive unit cell atom index to one corresponding + # supercell atom index (used for indexing Born charges) + uc_to_sc_atom_idx = np.zeros(uc_n_atoms, dtype=int) + for k in range(uc_n_atoms): + uc_to_sc_atom_idx[k] = np.where(sc_to_uc_atom_idx == k)[0][0] + + fc_4d = -sc_hessian.reshape(sc_n_atoms, 3, sc_n_atoms, 3).transpose( + 0, 2, 1, 3 + ) + + fc_converted, cell_origins = convert_fc_phases( + fc_4d, + atom_r, + sc_atom_r, + uc_to_sc_atom_idx, + sc_to_uc_atom_idx, + sc_matrix, + ) + + result: InterpolationDataDict = { + 'crystal': crystal_dict, + 'force_constants': fc_converted, + 'force_constants_unit': 'eV/angstrom**2', + 'sc_matrix': sc_matrix, + 'cell_origins': cell_origins, + } + + if 'born_raw' in born_dict: + result['born'] = born_dict['born_raw'][uc_to_sc_atom_idx] + result['born_unit'] = 'e' + + if 'dielectric' in born_dict: + result['dielectric'] = born_dict['dielectric'] + result['dielectric_unit'] = '(e**2)/(bohr*hartree)' + + return result + + def read_interpolation_data(filename: Path) -> InterpolationDataDict: """ Reads force constants, Born charges, dielectric tensor, and crystal @@ -393,105 +560,14 @@ def read_interpolation_data(filename: Path) -> InterpolationDataDict: """ with _open_vasp_h5(filename) as h5_file: fc_key = _find_fc_key(h5_file) - fc_raw = h5_file[fc_key][()] + sc_hessian = h5_file[fc_key][()] + born_dict = _extract_born_and_dielectric(h5_file) try: crystal_dict = read_primitive_cell(filename) - has_primitive = True + return _build_primitive_data( + h5_file, crystal_dict, sc_hessian, born_dict + ) except MissingPrimitiveCellError: crystal_dict = read_cell(filename) - has_primitive = False - - n_atoms_uc = len(crystal_dict['atom_r']) - - born_dict = {} - if 'results/linear_response/born_charges' in h5_file: - born_dict['born_raw'] = h5_file[ - 'results/linear_response/born_charges' - ][()] - - if 'results/linear_response/electron_dielectric_tensor' in h5_file: - born_dict['dielectric'] = h5_file[ - 'results/linear_response/electron_dielectric_tensor' - ][()] - - # Case 1: Supercell fallback when no primitive cell structure is stored - if not has_primitive: - fc = -fc_raw.reshape(1, 3 * n_atoms_uc, 3 * n_atoms_uc) - result = { - 'crystal': crystal_dict, - 'force_constants': fc, - 'force_constants_unit': 'eV/angstrom**2', - 'sc_matrix': np.eye(3, dtype=int), - 'cell_origins': np.zeros((1, 3), dtype=int), - } - if 'born_raw' in born_dict: - result['born'] = born_dict['born_raw'] - result['born_unit'] = 'e' - if 'dielectric' in born_dict: - result['dielectric'] = born_dict['dielectric'] - result['dielectric_unit'] = '(e**2)/(bohr*hartree)' - return result - - # Case 2: Primitive cell force constants phase transformation - prim_group = h5_file['results/phonons/primitive'] - l_p = prim_group['lattice_vectors'][()] - r_p = prim_group['position_ions'][()] - atom_r = _normalize_fractional_coords(r_p) - - pos_group = h5_file['results/positions'] - l_sc = pos_group['lattice_vectors'][()] - r_sc = pos_group['position_ions'][()] - n_atoms_sc = len(r_sc) - - sc_matrix = np.rint(l_sc @ np.linalg.inv(l_p)).astype(int) - sc_atom_r = (r_sc @ l_sc) @ np.linalg.inv(l_p) - - cell_origins_per_atom = np.floor(sc_atom_r + 1e-5).astype(int) - r_in_p = _normalize_fractional_coords( - sc_atom_r - cell_origins_per_atom - ) - - # Map each supercell atom index (0 to n_atoms_sc - 1) to its - # equivalent primitive unit cell atom index (0 to n_atoms_uc - 1) - sc_to_uc_atom_idx = np.zeros(n_atoms_sc, dtype=int) - for i, pos in enumerate(r_in_p): - diffs = np.linalg.norm(atom_r - pos, axis=1) - sc_to_uc_atom_idx[i] = np.argmin(diffs) - - # Map each primitive unit cell atom index to one corresponding - # supercell atom index (used for indexing Born charges) - uc_to_sc_atom_idx = np.zeros(n_atoms_uc, dtype=int) - for k in range(n_atoms_uc): - uc_to_sc_atom_idx[k] = np.where(sc_to_uc_atom_idx == k)[0][0] - - fc_4d = -fc_raw.reshape(n_atoms_sc, 3, n_atoms_sc, 3).transpose( - 0, 2, 1, 3 - ) - - fc_converted, cell_origins = convert_fc_phases( - fc_4d, - atom_r, - sc_atom_r, - uc_to_sc_atom_idx, - sc_to_uc_atom_idx, - sc_matrix, - ) - - res = { - 'crystal': crystal_dict, - 'force_constants': fc_converted, - 'force_constants_unit': 'eV/angstrom**2', - 'sc_matrix': sc_matrix, - 'cell_origins': cell_origins, - } - - if 'born_raw' in born_dict: - res['born'] = born_dict['born_raw'][uc_to_sc_atom_idx] - res['born_unit'] = 'e' - - if 'dielectric' in born_dict: - res['dielectric'] = born_dict['dielectric'] - res['dielectric_unit'] = '(e**2)/(bohr*hartree)' - - return res + return _build_supercell_data(crystal_dict, sc_hessian, born_dict) From 67b6cd68756b1ed9e981e8aeea47c64d9a5effd5 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 15:33:25 +0000 Subject: [PATCH 17/33] Add missing test data --- .../crystal_vasp_fc_and_qpts_cell.json | 140 ++++++++++++++++++ .../crystal_vasp_fc_and_qpts_prim.json | 42 ++++++ .../data/crystal/crystal_vasp_fc_no_qpts.json | 140 ++++++++++++++++++ .../crystal/crystal_vasp_only_qpts_prim.json | 42 ++++++ 4 files changed, 364 insertions(+) create mode 100644 tests_and_analysis/test/data/crystal/crystal_vasp_fc_and_qpts_cell.json create mode 100644 tests_and_analysis/test/data/crystal/crystal_vasp_fc_and_qpts_prim.json create mode 100644 tests_and_analysis/test/data/crystal/crystal_vasp_fc_no_qpts.json create mode 100644 tests_and_analysis/test/data/crystal/crystal_vasp_only_qpts_prim.json diff --git a/tests_and_analysis/test/data/crystal/crystal_vasp_fc_and_qpts_cell.json b/tests_and_analysis/test/data/crystal/crystal_vasp_fc_and_qpts_cell.json new file mode 100644 index 000000000..d83d13cd8 --- /dev/null +++ b/tests_and_analysis/test/data/crystal/crystal_vasp_fc_and_qpts_cell.json @@ -0,0 +1,140 @@ +{ + "cell_vectors": [ + [ + 0.0, + 5.7626884882564005, + 5.7626884882564005 + ], + [ + 5.7626884882564005, + 0.0, + 5.7626884882564005 + ], + [ + 5.7626884882564005, + 5.7626884882564005, + 0.0 + ] + ], + "cell_vectors_unit": "angstrom", + "n_atoms": 16, + "atom_r": [ + [ + 0.0, + 0.0, + 0.0 + ], + [ + 0.5, + 0.0, + 0.0 + ], + [ + 0.0, + 0.5, + 0.0 + ], + [ + 0.5, + 0.5, + 0.0 + ], + [ + 0.0, + 0.0, + 0.5 + ], + [ + 0.5, + 0.0, + 0.5 + ], + [ + 0.0, + 0.5, + 0.5 + ], + [ + 0.5, + 0.5, + 0.5 + ], + [ + 0.375, + 0.375, + 0.375 + ], + [ + 0.875, + 0.375, + 0.375 + ], + [ + 0.375, + 0.875, + 0.375 + ], + [ + 0.875, + 0.875, + 0.375 + ], + [ + 0.375, + 0.375, + 0.875 + ], + [ + 0.875, + 0.375, + 0.875 + ], + [ + 0.375, + 0.875, + 0.875 + ], + [ + 0.875, + 0.875, + 0.875 + ] + ], + "atom_type": [ + "Ga", + "Ga", + "Ga", + "Ga", + "Ga", + "Ga", + "Ga", + "Ga", + "As", + "As", + "As", + "As", + "As", + "As", + "As", + "As" + ], + "atom_mass": [ + 69.723, + 69.723, + 69.723, + 69.723, + 69.723, + 69.723, + 69.723, + 69.723, + 74.922, + 74.922, + 74.922, + 74.922, + 74.922, + 74.922, + 74.922, + 74.922 + ], + "atom_mass_unit": "amu" +} \ No newline at end of file diff --git a/tests_and_analysis/test/data/crystal/crystal_vasp_fc_and_qpts_prim.json b/tests_and_analysis/test/data/crystal/crystal_vasp_fc_and_qpts_prim.json new file mode 100644 index 000000000..94a1c0cff --- /dev/null +++ b/tests_and_analysis/test/data/crystal/crystal_vasp_fc_and_qpts_prim.json @@ -0,0 +1,42 @@ +{ + "cell_vectors": [ + [ + 0.0, + 2.8813442441282002, + 2.8813442441282002 + ], + [ + 2.8813442441282002, + 0.0, + 2.8813442441282002 + ], + [ + 2.8813442441282002, + 2.8813442441282002, + 0.0 + ] + ], + "cell_vectors_unit": "angstrom", + "n_atoms": 2, + "atom_r": [ + [ + 0.0, + 0.0, + 0.0 + ], + [ + 0.7499999999999998, + 0.7499999999999998, + 0.7499999999999998 + ] + ], + "atom_type": [ + "Ga", + "As" + ], + "atom_mass": [ + 69.723, + 74.922 + ], + "atom_mass_unit": "amu" +} \ No newline at end of file diff --git a/tests_and_analysis/test/data/crystal/crystal_vasp_fc_no_qpts.json b/tests_and_analysis/test/data/crystal/crystal_vasp_fc_no_qpts.json new file mode 100644 index 000000000..d83d13cd8 --- /dev/null +++ b/tests_and_analysis/test/data/crystal/crystal_vasp_fc_no_qpts.json @@ -0,0 +1,140 @@ +{ + "cell_vectors": [ + [ + 0.0, + 5.7626884882564005, + 5.7626884882564005 + ], + [ + 5.7626884882564005, + 0.0, + 5.7626884882564005 + ], + [ + 5.7626884882564005, + 5.7626884882564005, + 0.0 + ] + ], + "cell_vectors_unit": "angstrom", + "n_atoms": 16, + "atom_r": [ + [ + 0.0, + 0.0, + 0.0 + ], + [ + 0.5, + 0.0, + 0.0 + ], + [ + 0.0, + 0.5, + 0.0 + ], + [ + 0.5, + 0.5, + 0.0 + ], + [ + 0.0, + 0.0, + 0.5 + ], + [ + 0.5, + 0.0, + 0.5 + ], + [ + 0.0, + 0.5, + 0.5 + ], + [ + 0.5, + 0.5, + 0.5 + ], + [ + 0.375, + 0.375, + 0.375 + ], + [ + 0.875, + 0.375, + 0.375 + ], + [ + 0.375, + 0.875, + 0.375 + ], + [ + 0.875, + 0.875, + 0.375 + ], + [ + 0.375, + 0.375, + 0.875 + ], + [ + 0.875, + 0.375, + 0.875 + ], + [ + 0.375, + 0.875, + 0.875 + ], + [ + 0.875, + 0.875, + 0.875 + ] + ], + "atom_type": [ + "Ga", + "Ga", + "Ga", + "Ga", + "Ga", + "Ga", + "Ga", + "Ga", + "As", + "As", + "As", + "As", + "As", + "As", + "As", + "As" + ], + "atom_mass": [ + 69.723, + 69.723, + 69.723, + 69.723, + 69.723, + 69.723, + 69.723, + 69.723, + 74.922, + 74.922, + 74.922, + 74.922, + 74.922, + 74.922, + 74.922, + 74.922 + ], + "atom_mass_unit": "amu" +} \ No newline at end of file diff --git a/tests_and_analysis/test/data/crystal/crystal_vasp_only_qpts_prim.json b/tests_and_analysis/test/data/crystal/crystal_vasp_only_qpts_prim.json new file mode 100644 index 000000000..94a1c0cff --- /dev/null +++ b/tests_and_analysis/test/data/crystal/crystal_vasp_only_qpts_prim.json @@ -0,0 +1,42 @@ +{ + "cell_vectors": [ + [ + 0.0, + 2.8813442441282002, + 2.8813442441282002 + ], + [ + 2.8813442441282002, + 0.0, + 2.8813442441282002 + ], + [ + 2.8813442441282002, + 2.8813442441282002, + 0.0 + ] + ], + "cell_vectors_unit": "angstrom", + "n_atoms": 2, + "atom_r": [ + [ + 0.0, + 0.0, + 0.0 + ], + [ + 0.7499999999999998, + 0.7499999999999998, + 0.7499999999999998 + ] + ], + "atom_type": [ + "Ga", + "As" + ], + "atom_mass": [ + 69.723, + 74.922 + ], + "atom_mass_unit": "amu" +} \ No newline at end of file From 9b3c8c6e367c88136f1173ba54dabd909a9284d5 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 15:44:58 +0000 Subject: [PATCH 18/33] Linting --- euphonic/readers/vasp.py | 4 +- .../test/euphonic_test/test_vasp_reader.py | 40 ++++++++++++------- 2 files changed, 27 insertions(+), 17 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index c6afe2f73..efc2e0e15 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -447,8 +447,8 @@ def _build_primitive_data( born_dict: BornDict, ) -> InterpolationDataDict: """ - Builds interpolation data dictionary by transforming supercell force constants - to primitive cell coordinates and cell origins. + Builds interpolation data dictionary by transforming supercell + force constants to primitive cell coordinates and cell origins. Parameters ---------- diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index 6ace04460..52cccca68 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -24,14 +24,17 @@ FC_NO_QPTS_H5 = get_data_path('vasp_files', 'vaspout_sanitized.h5') ONLY_QPTS_H5 = get_data_path('vasp_files', 'vaspout_dos_sanitized.h5') -FC_AND_QPTS_H5 = get_data_path('vasp_files', 'vaspout_dos_rerun_sanitized.h5') +FC_AND_QPTS_H5 = get_data_path( + 'vasp_files', 'vaspout_dos_rerun_sanitized.h5' +) def get_crystal_path(*subpaths): return get_data_path('crystal', *subpaths) -class TestVaspReaderCrystal: +class TestVaspReaderCell: + def test_read_cell_fc_no_qpts(self): cell_dict = read_cell(FC_NO_QPTS_H5) cell_data = ExpectedCrystal( @@ -71,7 +74,7 @@ def test_read_combined_cells(self): exp_prim = ExpectedCrystal(json.load(fp)) check_crystal(prim_data, exp_prim) - def test_read_crystal_from_incar_override(self, tmp_path): + def test_read_cell_from_incar_override(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_incar.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -88,7 +91,7 @@ def test_read_crystal_from_incar_override(self, tmp_path): data = read_cell(dummy_h5) assert_allclose(data['atom_mass'], 28.0855) - def test_read_crystal_incar_overrides_potcar(self, tmp_path): + def test_read_cell_incar_overrides_potcar(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_priority.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -110,7 +113,7 @@ def test_read_crystal_incar_overrides_potcar(self, tmp_path): data = read_cell(dummy_h5) assert_allclose(data['atom_mass'], 28.0855) - def test_read_crystal_input_incar_overrides_original_incar(self, tmp_path): + def test_read_cell_input_incar_overrides_original_incar(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_input_incar.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -135,7 +138,7 @@ def test_read_crystal_input_incar_overrides_original_incar(self, tmp_path): data = read_cell(dummy_h5) assert_allclose(data['atom_mass'], 30.0) - def test_read_crystal_negative_positions(self, tmp_path): + def test_read_cell_negative_positions(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_neg.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -160,7 +163,7 @@ def test_read_primitive_cell_missing_raises_error(self): with pytest.raises(MissingPrimitiveCellError): read_primitive_cell(FC_NO_QPTS_H5) - def test_read_crystal_missing_pomass_raises_error(self, tmp_path): + def test_read_cell_missing_pomass_raises_error(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_empty.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -174,11 +177,12 @@ def test_read_crystal_missing_pomass_raises_error(self, tmp_path): class TestVaspReaderPhononData: + def test_read_phonon_data_missing_precalculated_raises_error(self): with pytest.raises(MissingPhononModesError): read_phonon_data(FC_NO_QPTS_H5) - def test_read_phonon_data_from_dos_vaspout(self): + def test_read_phonon_data_from_only_qpts(self): phonon_data = read_phonon_data(ONLY_QPTS_H5) assert 'crystal' in phonon_data assert phonon_data['crystal']['atom_r'].shape == ( @@ -190,17 +194,18 @@ def test_read_phonon_data_from_dos_vaspout(self): assert phonon_data['frequencies_unit'] == 'THz' assert phonon_data['eigenvectors'].shape == (3, 6, 2, 3) - # Check Gamma-point optical max frequency ~ 7.6315 THz (31.561 meV) + # Check Gamma-point optical max frequency ~ 7.6315 THz max_freq = np.max(phonon_data['frequencies']) assert_allclose(max_freq, 7.6315, rtol=1e-3) class TestQpointPhononModesFromVasp: + def test_from_vasp_modes_missing_data_raises_error(self): with pytest.raises(MissingPhononModesError): QpointPhononModes.from_vasp(FC_NO_QPTS_H5) - def test_from_vasp_modes_from_dos_file(self): + def test_from_vasp_modes_from_only_qpts(self): modes = QpointPhononModes.from_vasp(ONLY_QPTS_H5) assert modes.crystal.n_atoms == 2 # Primitive GaAs cell assert modes.frequencies.shape == (3, 6) @@ -209,7 +214,7 @@ def test_from_vasp_modes_from_dos_file(self): max_freq_mev = np.max(modes.frequencies.to('meV').magnitude) assert_allclose(max_freq_mev, 31.561, rtol=1e-3) - def test_from_vasp_frequencies_from_dos_file(self): + def test_from_vasp_frequencies_from_only_qpts(self): freqs = QpointFrequencies.from_vasp(ONLY_QPTS_H5) assert freqs.crystal.n_atoms == 2 assert freqs.frequencies.shape == (3, 6) @@ -219,6 +224,7 @@ def test_from_vasp_frequencies_from_dos_file(self): class TestForceConstantsFromVasp: + def test_read_interpolation_data(self): data = read_interpolation_data(FC_NO_QPTS_H5) assert 'crystal' in data @@ -245,19 +251,22 @@ def test_from_vasp_and_fallback_calculation(self): # 2. Outer caller calculates modes explicitly from ForceConstants q_freqs = fc.calculate_qpoint_frequencies(np.array([[0.0, 0.0, 0.0]])) - # 3. Compare with QpointFrequencies loaded from precalculated QPOINTS interpolation file - dos_freqs = QpointFrequencies.from_vasp(ONLY_QPTS_H5) + # 3. Compare with QpointFrequencies loaded from precalculated QPOINTS file + precalc_freqs = QpointFrequencies.from_vasp(ONLY_QPTS_H5) fc_freqs_mev = q_freqs.frequencies.to('meV').magnitude[0] - dos_gamma_freqs_mev = dos_freqs.frequencies.to('meV').magnitude[0] + precalc_gamma_freqs_mev = ( + precalc_freqs.frequencies.to('meV').magnitude[0] + ) # Max optical frequency at Gamma (31.561 meV) must match assert_allclose( - np.max(fc_freqs_mev), np.max(dos_gamma_freqs_mev), rtol=1e-3 + np.max(fc_freqs_mev), np.max(precalc_gamma_freqs_mev), rtol=1e-3 ) class TestVaspReaderCombined: + def test_combined_fc_and_modes(self): # 1. ForceConstants reads primitive cell force constants (8, 6, 6) fc = ForceConstants.from_vasp(FC_AND_QPTS_H5) @@ -284,6 +293,7 @@ def test_combined_fc_and_modes(self): class TestVaspReaderEdgeCases: + def test_missing_h5py_import_error(self, mocker, tmp_path): dummy_h5 = tmp_path / 'dummy.h5' dummy_h5.write_text('dummy') From 86e26cdd2c8ef2ead872a52efa27f63a2bdd2f50 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 4 Aug 2026 15:50:02 +0000 Subject: [PATCH 19/33] Update CHANGELOG --- CHANGELOG.rst | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index dacf92095..d1d5f9fa3 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -24,6 +24,17 @@ aware this didn't cause problems *yet*, but could misbehave in some environment. +- New features + + - Added VASP HDF5 input support (`vaspout.h5`) for importing force + constants, Born effective charges, and dielectric tensors via + ``ForceConstants.from_vasp``, as well as precalculated phonon mode + data via ``QpointPhononModes.from_vasp`` and + ``QpointFrequencies.from_vasp``. When primitive cell data is + present, a supercell-to-primitive force constant transformation is + attempted: less data is available is available than the equivalent + phonopy scenario, which may impact reliability. + - Compatibility fixes - The [brille] optional dependency group will no longer attempt to From dea1dafe3af30ef4c4e5f945017a900a3abcea90 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 08:12:48 +0000 Subject: [PATCH 20/33] ruff --- euphonic/readers/vasp.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index efc2e0e15..6d2834677 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -97,7 +97,7 @@ def _open_vasp_h5(filename: Path): Context manager to open a VASP HDF5 file with error handling for h5py. """ try: - import h5py # noqa: PLC0415 + import h5py except (ModuleNotFoundError, ImportError) as err: raise ImportVaspReaderError from err From 5fcd3baaafc0407f398e0d88e23ca660b2453858 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 10:02:32 +0000 Subject: [PATCH 21/33] Control tests with pytest marks --- pyproject.toml | 1 + .../test/euphonic_test/test_vasp_reader.py | 42 ++++++++++++++++++- 2 files changed, 42 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 615bddd5f..72138296c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -112,6 +112,7 @@ markers = [ "matplotlib: test requires 'matplotlib' extra", "multiple_extras: test requires multiple extras to be installed", "phonopy_reader: test requires 'phonopy-reader' extra", + "vasp_reader: test requires 'phonopy-reader' extra", ] [tool.ruff] diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index 52cccca68..aaf44a479 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -1,7 +1,6 @@ import builtins import json -import h5py import numpy as np from numpy.testing import assert_allclose import pytest @@ -33,6 +32,7 @@ def get_crystal_path(*subpaths): return get_data_path('crystal', *subpaths) +@pytest.mark.vasp_reader class TestVaspReaderCell: def test_read_cell_fc_no_qpts(self): @@ -75,6 +75,8 @@ def test_read_combined_cells(self): check_crystal(prim_data, exp_prim) def test_read_cell_from_incar_override(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_vaspout_incar.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -92,6 +94,8 @@ def test_read_cell_from_incar_override(self, tmp_path): assert_allclose(data['atom_mass'], 28.0855) def test_read_cell_incar_overrides_potcar(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_vaspout_priority.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -114,6 +118,8 @@ def test_read_cell_incar_overrides_potcar(self, tmp_path): assert_allclose(data['atom_mass'], 28.0855) def test_read_cell_input_incar_overrides_original_incar(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_vaspout_input_incar.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -139,6 +145,8 @@ def test_read_cell_input_incar_overrides_original_incar(self, tmp_path): assert_allclose(data['atom_mass'], 30.0) def test_read_cell_negative_positions(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_vaspout_neg.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -164,6 +172,8 @@ def test_read_primitive_cell_missing_raises_error(self): read_primitive_cell(FC_NO_QPTS_H5) def test_read_cell_missing_pomass_raises_error(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_vaspout_empty.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -176,6 +186,7 @@ def test_read_cell_missing_pomass_raises_error(self, tmp_path): read_cell(dummy_h5) +@pytest.mark.vasp_reader class TestVaspReaderPhononData: def test_read_phonon_data_missing_precalculated_raises_error(self): @@ -199,6 +210,7 @@ def test_read_phonon_data_from_only_qpts(self): assert_allclose(max_freq, 7.6315, rtol=1e-3) +@pytest.mark.vasp_reader class TestQpointPhononModesFromVasp: def test_from_vasp_modes_missing_data_raises_error(self): @@ -223,9 +235,12 @@ def test_from_vasp_frequencies_from_only_qpts(self): assert_allclose(max_freq_mev, 31.561, rtol=1e-3) +@pytest.mark.vasp_reader class TestForceConstantsFromVasp: def test_read_interpolation_data(self): + import h5py + data = read_interpolation_data(FC_NO_QPTS_H5) assert 'crystal' in data assert data['force_constants'].shape == (1, 48, 48) @@ -265,6 +280,7 @@ def test_from_vasp_and_fallback_calculation(self): ) +@pytest.mark.vasp_reader class TestVaspReaderCombined: def test_combined_fc_and_modes(self): @@ -293,8 +309,14 @@ def test_combined_fc_and_modes(self): class TestVaspReaderEdgeCases: + """Tests for edge cases and error handling. + + Note: test_missing_h5py_import_error does NOT have @pytest.mark.vasp_reader + because it tests behavior when h5py is not installed. + """ def test_missing_h5py_import_error(self, mocker, tmp_path): + """Test that a helpful error is raised when h5py is not installed.""" dummy_h5 = tmp_path / 'dummy.h5' dummy_h5.write_text('dummy') @@ -310,7 +332,10 @@ def mocked_import(name, *args, **kwargs): read_cell(dummy_h5) assert 'Cannot import h5py' in str(exc_info.value) + @pytest.mark.vasp_reader def test_unexpected_eigenvector_shape_raises_error(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_bad_evec.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -341,7 +366,10 @@ def test_read_cell_file_not_found_raises_error(self, tmp_path): with pytest.raises(FileNotFoundError, match='VASP file not found'): read_cell(non_existent) + @pytest.mark.vasp_reader def test_read_cell_missing_group_raises_key_error(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_nogroup.h5' with h5py.File(dummy_h5, 'w') as f: potcar_group = f.create_group('input/potcar') @@ -352,7 +380,10 @@ def test_read_cell_missing_group_raises_key_error(self, tmp_path): with pytest.raises(KeyError, match='Crystal position data not found'): read_cell(dummy_h5) + @pytest.mark.vasp_reader def test_read_cell_falls_back_to_poscar(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_poscar.h5' with h5py.File(dummy_h5, 'w') as f: poscar_group = f.create_group('input/poscar') @@ -371,7 +402,10 @@ def test_read_cell_falls_back_to_poscar(self, tmp_path): data = read_cell(dummy_h5) assert data['cell_vectors'].shape == (3, 3) + @pytest.mark.vasp_reader def test_read_cell_no_positions_or_poscar_raises_key_error(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_nopos.h5' with h5py.File(dummy_h5, 'w') as f: potcar_group = f.create_group('input/potcar') @@ -382,7 +416,10 @@ def test_read_cell_no_positions_or_poscar_raises_key_error(self, tmp_path): with pytest.raises(KeyError, match='Crystal position data not found'): read_cell(dummy_h5) + @pytest.mark.vasp_reader def test_find_fc_key_missing_raises_key_error(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_nofc.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') @@ -399,7 +436,10 @@ def test_find_fc_key_missing_raises_key_error(self, tmp_path): with pytest.raises(KeyError, match='Force constants not found'): read_interpolation_data(dummy_h5) + @pytest.mark.vasp_reader def test_find_fc_key_hessian(self, tmp_path): + import h5py + dummy_h5 = tmp_path / 'dummy_hessian.h5' with h5py.File(dummy_h5, 'w') as f: pos_group = f.create_group('results/positions') From 6cc172ecee3d3d8de012844d1f3a4ce34ca7a91d Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 10:05:58 +0000 Subject: [PATCH 22/33] Update tox.ini using new vasp_reader mark --- tox.ini | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tox.ini b/tox.ini index 3877b37eb..725671adb 100644 --- a/tox.ini +++ b/tox.ini @@ -40,11 +40,11 @@ commands = # Py3.15 is pre-release, test without extras [testenv:py315] -commands = {[testenv]test_command} {posargs} -m "not (phonopy_reader or matplotlib or brille)" +commands = {[testenv]test_command} {posargs} -m "not (phonopy_reader or vasp_reader or matplotlib or brille)" # Test with no extras [testenv:py310-base] -commands = {[testenv]test_command} {posargs} -m "not (phonopy_reader or matplotlib or brille)" +commands = {[testenv]test_command} {posargs} -m "not (phonopy_reader or vasp_reader or matplotlib or brille)" # Test with matplotlib extra only [testenv:py310-matplotlib] @@ -52,11 +52,11 @@ extras = matplotlib commands = {[testenv]test_command} {posargs} -m "matplotlib and not multiple_extras" -# Test with phonopy-reader extra only +# Test with hdf5/yaml readers only [testenv:py310-phonopy-reader] extras = phonopy-reader -commands = {[testenv]test_command} {posargs} -m "phonopy_reader and not multiple_extras" +commands = {[testenv]test_command} {posargs} -m "(phonopy_reader or vasp_reader) and not multiple_extras" # Test with brille extra only [testenv:py310-brille] From ce9f7a97e78579da5d9123b7d4041c92a0e9b15e Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 10:21:33 +0000 Subject: [PATCH 23/33] add missing test marker --- tests_and_analysis/test/euphonic_test/test_vasp_reader.py | 1 + 1 file changed, 1 insertion(+) diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index aaf44a479..3ddaf89d3 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -361,6 +361,7 @@ def test_unexpected_eigenvector_shape_raises_error(self, tmp_path): ): read_phonon_data(dummy_h5) + @pytest.mark.vasp_reader def test_read_cell_file_not_found_raises_error(self, tmp_path): non_existent = tmp_path / 'non_existent.h5' with pytest.raises(FileNotFoundError, match='VASP file not found'): From 11edca3a1b093ce2286674eec47400aa5279d785 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 11:21:14 +0000 Subject: [PATCH 24/33] Stricter handling of invalid POMASS data. Drop redundant group check. Don't quietly pass onto POTCAR data if INCAR data is bad. --- euphonic/readers/vasp.py | 27 ++++++++++++++++----------- 1 file changed, 16 insertions(+), 11 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index 6d2834677..ea66a6953 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -139,8 +139,14 @@ def _extract_pomass(h5_file: 'h5py.File') -> list[float]: if 'input/incar/POMASS' in h5_file: val = h5_file['input/incar/POMASS'].asstr()[()] raw_vals = re.findall(r'[0-9.]+', str(val)) - if raw_vals: - return [float(mass) for mass in raw_vals] + if not raw_vals: + msg = format_error( + f'POMASS found in input/incar/POMASS but could not parse ' + f'numeric values from: {val!r}', + fix='Ensure POMASS contains valid numeric values.', + ) + raise ValueError(msg) + return [float(mass) for mass in raw_vals] # 2. Try original/incar/content if 'original/incar/content' in h5_file: @@ -150,8 +156,14 @@ def _extract_pomass(h5_file: 'h5py.File') -> list[float]: ) if match: raw_vals = re.findall(r'[0-9.]+', match.group('masses')) - if raw_vals: - return [float(mass) for mass in raw_vals] + if not raw_vals: + msg = format_error( + f'POMASS found in original/incar/content but could not ' + f'parse numeric values from: {match.group("masses")!r}', + fix='Ensure POMASS contains valid numeric values.', + ) + raise ValueError(msg) + return [float(mass) for mass in raw_vals] # 3. Try POTCAR content stored inside the HDF5 file if 'input/potcar/content' in h5_file: @@ -175,13 +187,6 @@ def _read_cell_from_group( Helper function to parse crystal structure from a specific HDF5 group. """ filename = Path(h5_file.filename) - if group_path not in h5_file: - msg = format_error( - f'Crystal position data not found at {group_path} in {filename}.', - fix='Ensure the file contains valid VASP crystal datasets.', - ) - raise KeyError(msg) - pos_group = h5_file[group_path] latt = pos_group['lattice_vectors'][()] pos = pos_group['position_ions'][()] From 9b078a55d35da70a7d79eec220ecaac1bfa6e716 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 11:30:22 +0000 Subject: [PATCH 25/33] Slight improvement to error message --- euphonic/readers/vasp.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index ea66a6953..3a8b8fcb4 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -175,7 +175,10 @@ def _extract_pomass(h5_file: 'h5py.File') -> list[float]: # 4. If missing from all, raise error msg = format_error( f'Could not find atomic masses (POMASS) in {filename}.', - fix='Ensure the file contains POMASS in INCAR or POTCAR datasets.', + fix=( + 'Ensure POMASS is set in INCAR, or that POTCAR contains ' + 'POMASS data.' + ), ) raise ValueError(msg) From 88048726db44b81bfb2eb3b67eebd4dfb96e1973 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 12:37:07 +0000 Subject: [PATCH 26/33] Remove dead code --- euphonic/readers/vasp.py | 1 - 1 file changed, 1 deletion(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index 3a8b8fcb4..ea516d7e9 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -189,7 +189,6 @@ def _read_cell_from_group( """ Helper function to parse crystal structure from a specific HDF5 group. """ - filename = Path(h5_file.filename) pos_group = h5_file[group_path] latt = pos_group['lattice_vectors'][()] pos = pos_group['position_ions'][()] From b3c8f52191f3b169f2bae83750ac3413df76dd17 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 13:30:22 +0000 Subject: [PATCH 27/33] New test case: Al ibrion=6 without born charges - This introduced a nasty challenge: the final structure in results/positions can include finite displacements from Hessian calculation. Clearly we don't want that in our reference structure. For now fallback to the input structure, but that also has possible problems... --- euphonic/readers/vasp.py | 7 +++- .../data/vasp_files/vaspout_al_no_born.h5 | Bin 0 -> 755216 bytes .../test/euphonic_test/test_vasp_reader.py | 36 +++++++++++++++++- 3 files changed, 41 insertions(+), 2 deletions(-) create mode 100644 tests_and_analysis/test/data/vasp_files/vaspout_al_no_born.h5 diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index ea516d7e9..b3f8236fe 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -476,7 +476,12 @@ def _build_primitive_data( prim_pos = prim_group['position_ions'][()] atom_r = _normalize_fractional_coords(prim_pos) - pos_group = h5_file['results/positions'] + # Use input/poscar for equilibrium structure (results/positions may contain + # displaced positions from finite-difference Hessian calculation) + if 'input/poscar' in h5_file: + pos_group = h5_file['input/poscar'] + else: + pos_group = h5_file['results/positions'] sc_lat = 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zkUE^x!QR%?8RJgv1Kc0WebMxOs{LaAd4E#z4sB4|^PXDK-{!cNVZ*TMM zf6Mg0ZQB1Csvfmy>#HL~t*LG5Z!^!|wtsK^&cN>s{LaAd4E)Z(?+pCT!0!zF&cN>s T{LaAd4E)Z(?+pBBWZ?e+qDaHY literal 0 HcmV?d00001 diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index 3ddaf89d3..1bbbd4e6a 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -26,6 +26,8 @@ FC_AND_QPTS_H5 = get_data_path( 'vasp_files', 'vaspout_dos_rerun_sanitized.h5' ) +# Non-diagonal supercell without Born charges (Al FCC, 32 primitive cells) +AL_NO_BORN_H5 = get_data_path('vasp_files', 'vaspout_al_no_born.h5') def get_crystal_path(*subpaths): @@ -256,7 +258,7 @@ def test_read_interpolation_data(self): n_atoms_sc = len(f['results/positions/position_ions'][()]) assert fc_raw.shape == (3 * n_atoms_sc, 3 * n_atoms_sc) - def test_from_vasp_and_fallback_calculation(self): + def test_fc_from_vasp_and_fallback_calculation(self): # 1. ForceConstants.from_vasp loads Hessian/force_constants fc = ForceConstants.from_vasp(FC_NO_QPTS_H5) assert fc.crystal.n_atoms == 16 @@ -279,6 +281,38 @@ def test_from_vasp_and_fallback_calculation(self): np.max(fc_freqs_mev), np.max(precalc_gamma_freqs_mev), rtol=1e-3 ) + @pytest.mark.vasp_reader + def test_fc_from_vasp_without_born(self): + # Test with no Born charges/dielectric tensor + # Also a non-diagonal supercell: FCC primitive in cubic supercell + fc = ForceConstants.from_vasp(AL_NO_BORN_H5) + + # Primitive cell has 1 atom (FCC) + assert fc.crystal.n_atoms == 1 + # Supercell contains 32 primitive cells + assert fc.n_cells_in_sc == 32 + # Force constants shape: (n_cells_in_sc, 3*n_atoms, 3*n_atoms) + assert fc.force_constants.shape == (32, 3, 3) + + # No Born charges or dielectric tensor + assert fc.born is None + assert fc.dielectric is None + + @pytest.mark.vasp_reader + def test_read_interpolation_data_without_born(self): + data = read_interpolation_data(AL_NO_BORN_H5) + + assert 'crystal' in data + assert data['force_constants'].shape == (32, 3, 3) + assert data['sc_matrix'].shape == (3, 3) + # Non-diagonal supercell matrix for FCC primitive in cubic supercell + # Determinant = 32 (32 primitive cells in supercell) + assert_allclose(np.linalg.det(data['sc_matrix']), 32.0) + + # No Born charges or dielectric tensor + assert 'born' not in data + assert 'dielectric' not in data + @pytest.mark.vasp_reader class TestVaspReaderCombined: From 4fb8228110155b13d3d1ebe123d3fd7479a422ee Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 14:45:59 +0000 Subject: [PATCH 28/33] always use input/poscar positions Testing suggests that ibrion=6 calculations don't actually do optimisation to update the base positions, but they do tend to leave a displaced structure in "results". So it seems safest to always use the input structure if we didn't get a primitive transformation; that also streamlines the code a bit. --- euphonic/readers/vasp.py | 17 ++++------------- .../test/euphonic_test/test_vasp_reader.py | 16 ++++++++-------- 2 files changed, 12 insertions(+), 21 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index b3f8236fe..5a05fa0a7 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -214,8 +214,7 @@ def _read_cell_from_group( def read_cell(filename: Path) -> CrystalDict: """ - Reads calculation cell structure from results/positions or input/poscar - in VASP HDF5 file. + Reads calculation cell structure from input/poscar in VASP HDF5 file. Parameters ---------- @@ -234,22 +233,17 @@ def read_cell(filename: Path) -> CrystalDict: ImportVaspReaderError If h5py is not installed. KeyError - If results/positions and input/poscar groups are missing from the file. + If input/poscar group is missing from the file. ValueError If atomic masses (POMASS) cannot be found in INCAR or POTCAR. """ with _open_vasp_h5(filename) as h5_file: - if 'results/positions' in h5_file: - return _read_cell_from_group(h5_file, 'results/positions') if 'input/poscar' in h5_file: return _read_cell_from_group(h5_file, 'input/poscar') msg = format_error( f'Crystal position data not found in {filename}.', - fix=( - 'Ensure the file contains results/positions or input/poscar ' - 'group.' - ), + fix='Ensure the file contains input/poscar group.', ) raise KeyError(msg) @@ -478,10 +472,7 @@ def _build_primitive_data( # Use input/poscar for equilibrium structure (results/positions may contain # displaced positions from finite-difference Hessian calculation) - if 'input/poscar' in h5_file: - pos_group = h5_file['input/poscar'] - else: - pos_group = h5_file['results/positions'] + pos_group = h5_file['input/poscar'] sc_lat = pos_group['lattice_vectors'][()] sc_pos = pos_group['position_ions'][()] sc_n_atoms = len(sc_pos) diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index 1bbbd4e6a..b9097a7c7 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -81,7 +81,7 @@ def test_read_cell_from_incar_override(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_incar.h5' with h5py.File(dummy_h5, 'w') as f: - pos_group = f.create_group('results/positions') + pos_group = f.create_group('input/poscar') pos_group.create_dataset('lattice_vectors', data=np.eye(3)) pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) pos_group.create_dataset('number_ion_types', data=np.array([1])) @@ -100,7 +100,7 @@ def test_read_cell_incar_overrides_potcar(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_priority.h5' with h5py.File(dummy_h5, 'w') as f: - pos_group = f.create_group('results/positions') + pos_group = f.create_group('input/poscar') pos_group.create_dataset('lattice_vectors', data=np.eye(3)) pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) pos_group.create_dataset('number_ion_types', data=np.array([1])) @@ -124,7 +124,7 @@ def test_read_cell_input_incar_overrides_original_incar(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_input_incar.h5' with h5py.File(dummy_h5, 'w') as f: - pos_group = f.create_group('results/positions') + pos_group = f.create_group('input/poscar') pos_group.create_dataset('lattice_vectors', data=np.eye(3)) pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) pos_group.create_dataset('number_ion_types', data=np.array([1])) @@ -151,7 +151,7 @@ def test_read_cell_negative_positions(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_neg.h5' with h5py.File(dummy_h5, 'w') as f: - pos_group = f.create_group('results/positions') + pos_group = f.create_group('input/poscar') pos_group.create_dataset('lattice_vectors', data=np.eye(3)) pos_group.create_dataset( 'position_ions', @@ -178,7 +178,7 @@ def test_read_cell_missing_pomass_raises_error(self, tmp_path): dummy_h5 = tmp_path / 'dummy_vaspout_empty.h5' with h5py.File(dummy_h5, 'w') as f: - pos_group = f.create_group('results/positions') + pos_group = f.create_group('input/poscar') pos_group.create_dataset('lattice_vectors', data=np.eye(3)) pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) pos_group.create_dataset('number_ion_types', data=np.array([1])) @@ -372,7 +372,7 @@ def test_unexpected_eigenvector_shape_raises_error(self, tmp_path): dummy_h5 = tmp_path / 'dummy_bad_evec.h5' with h5py.File(dummy_h5, 'w') as f: - pos_group = f.create_group('results/positions') + pos_group = f.create_group('input/poscar') pos_group.create_dataset('lattice_vectors', data=np.eye(3)) pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) pos_group.create_dataset('number_ion_types', data=np.array([1])) @@ -457,7 +457,7 @@ def test_find_fc_key_missing_raises_key_error(self, tmp_path): dummy_h5 = tmp_path / 'dummy_nofc.h5' with h5py.File(dummy_h5, 'w') as f: - pos_group = f.create_group('results/positions') + pos_group = f.create_group('input/poscar') pos_group.create_dataset('lattice_vectors', data=np.eye(3)) pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) pos_group.create_dataset('number_ion_types', data=np.array([1])) @@ -477,7 +477,7 @@ def test_find_fc_key_hessian(self, tmp_path): dummy_h5 = tmp_path / 'dummy_hessian.h5' with h5py.File(dummy_h5, 'w') as f: - pos_group = f.create_group('results/positions') + pos_group = f.create_group('input/poscar') pos_group.create_dataset('lattice_vectors', data=np.eye(3)) pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) pos_group.create_dataset('number_ion_types', data=np.array([1])) From 7bd95f3ba3c040b6089401c39a749d0c05be8328 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 5 Aug 2026 16:29:55 +0000 Subject: [PATCH 29/33] Drop frequencies_unit arg from alternate constructors --- euphonic/qpoint_frequencies.py | 6 ------ euphonic/qpoint_phonon_modes.py | 6 ------ 2 files changed, 12 deletions(-) diff --git a/euphonic/qpoint_frequencies.py b/euphonic/qpoint_frequencies.py index 972ec0fe4..abae6e61b 100644 --- a/euphonic/qpoint_frequencies.py +++ b/euphonic/qpoint_frequencies.py @@ -469,8 +469,6 @@ def from_phonopy(cls, def from_vasp( cls, filename: Path | str, - *, - frequencies_unit: str = 'meV', ) -> Self: """ Reads phonon frequency data from a VASP HDF5 file (e.g. vaspout.h5) @@ -479,10 +477,6 @@ def from_vasp( ---------- filename The path and name of the VASP HDF5 file to read - frequencies_unit - The unit to return the frequencies in """ data = vasp.read_phonon_data(Path(filename)) - if frequencies_unit != 'meV': - data['frequencies_unit'] = frequencies_unit return cls.from_dict(data) diff --git a/euphonic/qpoint_phonon_modes.py b/euphonic/qpoint_phonon_modes.py index f94fcc57a..c3367bcdb 100644 --- a/euphonic/qpoint_phonon_modes.py +++ b/euphonic/qpoint_phonon_modes.py @@ -726,8 +726,6 @@ def from_phonopy( def from_vasp( cls, filename: Path | str, - *, - frequencies_unit: str = 'meV', ) -> Self: """ Reads phonon mode data from a VASP HDF5 file (e.g. vaspout.h5) @@ -736,12 +734,8 @@ def from_vasp( ---------- filename The path and name of the VASP HDF5 file to read - frequencies_unit - The unit to return the frequencies in """ data = vasp.read_phonon_data(Path(filename)) - if frequencies_unit != 'meV': - data['frequencies_unit'] = frequencies_unit return cls.from_dict(data) From a901e0be564a068958e29236fef835191e6c2627 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Mon, 10 Aug 2026 13:54:48 +0000 Subject: [PATCH 30/33] clearer error message --- euphonic/readers/phonopy.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/euphonic/readers/phonopy.py b/euphonic/readers/phonopy.py index 35c89dd88..75d6403d3 100644 --- a/euphonic/readers/phonopy.py +++ b/euphonic/readers/phonopy.py @@ -18,7 +18,7 @@ class ImportPhonopyReaderError(ModuleNotFoundError): def __init__(self): self.message = format_error( - 'Cannot import yaml or h5py to read Phonopy files.', + 'Cannot import yaml and h5py to read Phonopy files.', fix=( 'To install optional dependencies for Phonopy reader, try: ' 'pip install euphonic[phonopy-reader]' From 0e1d6847ac8f2b16bc05a63b312df6ac498c0069 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Tue, 11 Aug 2026 09:46:38 +0000 Subject: [PATCH 31/33] Avoid recomputing matrix inverse --- euphonic/readers/vasp.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index 5a05fa0a7..9b44a4929 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -482,8 +482,9 @@ def _build_primitive_data( f'got {sc_hessian.shape}' ) - sc_matrix = np.rint(sc_lat @ np.linalg.inv(prim_lat)).astype(int) - sc_atom_r = (sc_pos @ sc_lat) @ np.linalg.inv(prim_lat) + exact_sc_matrix = sc_lat @ np.linalg.inv(prim_lat) + sc_matrix = np.rint(exact_sc_matrix).astype(int) + sc_atom_r = sc_pos @ exact_sc_matrix cell_origins_per_atom = np.floor(sc_atom_r + 1e-5).astype(int) r_in_p = _normalize_fractional_coords( From 034bf1f8bfea3bfb98109ccf76dbf6e9e232e245 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Thu, 13 Aug 2026 11:27:19 +0000 Subject: [PATCH 32/33] drop duplicate pyproject block --- pyproject.toml | 6 ------ 1 file changed, 6 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 72138296c..b5e726ccd 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -225,12 +225,6 @@ extend-ignore-names = ["k_B", "H_ab", "Q"] # Prefer single quotes over double quotes. quote-style = "single" -[tool.uv] -conflicts = [ - [{group = 'min_reqs'}, {group = 'docs'}], - [{group = 'min_reqs'}, {group = 'dev'}], -] - [tool.coverage.run] branch = true source = ["euphonic"] From ca328e8244fe341aec86ba96f83bb0b473d19610 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Thu, 13 Aug 2026 11:27:42 +0000 Subject: [PATCH 33/33] WIP more tests --- .../test/euphonic_test/test_vasp_reader.py | 49 +++++++++++++++++++ 1 file changed, 49 insertions(+) diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py index b9097a7c7..9b4ea6e09 100644 --- a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -187,6 +187,55 @@ def test_read_cell_missing_pomass_raises_error(self, tmp_path): with pytest.raises(ValueError, match='Could not find atomic masses'): read_cell(dummy_h5) + def test_read_cell_input_incar_unparseable_pomass(self, tmp_path): + """POMASS in input/incar/POMASS exists but can't parse numeric values.""" + import h5py + + dummy_h5 = tmp_path / 'dummy_bad_input_incar_pomass.h5' + with h5py.File(dummy_h5, 'w') as f: + self._create_minimal_poscar(f) + f.create_dataset('input/incar/POMASS', data=np.bytes_(b'invalid')) + + with pytest.raises(ValueError, match='could not parse.*numeric'): + read_cell(dummy_h5) + + def test_read_cell_original_incar_unparseable_pomass(self, tmp_path): + """POMASS in original/incar/content exists but can't parse numeric values.""" + import h5py + + dummy_h5 = tmp_path / 'dummy_bad_original_incar_pomass.h5' + with h5py.File(dummy_h5, 'w') as f: + self._create_minimal_poscar(f) + f.create_dataset( + 'original/incar/content', data=np.bytes_(b'POMASS = invalid') + ) + + with pytest.raises(ValueError, match='could not parse.*numeric'): + read_cell(dummy_h5) + + def test_read_cell_potcar_no_pomass(self, tmp_path): + """POTCAR content exists but contains no POMASS entries.""" + import h5py + + dummy_h5 = tmp_path / 'dummy_potcar_no_pomass.h5' + with h5py.File(dummy_h5, 'w') as f: + self._create_minimal_poscar(f) + f.create_dataset( + 'input/potcar/content', data=np.bytes_(b'PAW_PBE Si') + ) + + with pytest.raises(ValueError, match='Could not find atomic masses'): + read_cell(dummy_h5) + + @staticmethod + def _create_minimal_poscar(h5_file): + """Create minimal input/poscar group required for read_cell.""" + pos_group = h5_file.create_group('input/poscar') + pos_group.create_dataset('lattice_vectors', data=np.eye(3)) + pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) + pos_group.create_dataset('number_ion_types', data=np.array([1])) + pos_group.create_dataset('ion_types', data=np.array([b'Si'])) + @pytest.mark.vasp_reader class TestVaspReaderPhononData:

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z|L3km`gjHV{k-)Hrd}BsyO@3zUhC&Kbk6& z6c7J=zuwe;zCRZ?^~g^={Bz4+^VmBqELi#aUuR7D+yAYf|9G7#`OMG#)}nUmk8zFs zo^qdmZuRf~{hAT~{;|LAeWkvl`iJ^T?;zzoRHA{u?s5F@p8cO0fq%SS{S?9&!P(``_fOgul)Bp@XzbCHg2~f_|LcdwZ1$<{(L+9bN}==|MT;z<(_g-{yFE> N|NMAd|EC_0e*vLrO345K literal 0 HcmV?d00001 diff --git a/tests_and_analysis/test/euphonic_test/test_vasp_reader.py b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py new file mode 100644 index 000000000..1200d784c --- /dev/null +++ b/tests_and_analysis/test/euphonic_test/test_vasp_reader.py @@ -0,0 +1,133 @@ +from pathlib import Path +import numpy as np +import numpy.testing as npt +import pytest + +from euphonic import ForceConstants, QpointFrequencies, QpointPhononModes +from euphonic.readers.vasp import ( + read_crystal, + read_interpolation_data, + read_phonon_data, +) + +from tests_and_analysis.test.utils import get_data_path + +VASPOUT_PATH = get_data_path('vasp_files', 'vaspout_sanitized.h5') + + +class TestVaspReaderCrystal: + + def test_read_crystal(self): + crystal_data = read_crystal(VASPOUT_PATH) + assert crystal_data['cell_vectors_unit'] == 'angstrom' + assert crystal_data['cell_vectors'].shape == (3, 3) + assert len(crystal_data['atom_r']) == 16 + assert len(crystal_data['atom_type']) == 16 + assert len(crystal_data['atom_mass']) == 16 + + # Check Ga and As species counts + types = list(crystal_data['atom_type']) + assert types.count('Ga') == 8 + assert types.count('As') == 8 + + # Check atomic masses from POTCAR (Ga ~69.723, As ~74.922) + npt.assert_allclose(crystal_data['atom_mass'][:8], 69.723) + npt.assert_allclose(crystal_data['atom_mass'][8:], 74.922) + + def test_read_crystal_from_incar_override(self, tmp_path): + import h5py + + dummy_h5 = tmp_path / 'dummy_vaspout_incar.h5' + with h5py.File(dummy_h5, 'w') as f: + pos_group = f.create_group('results/positions') + pos_group.create_dataset('lattice_vectors', data=np.eye(3)) + pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) + pos_group.create_dataset('number_ion_types', data=np.array([1])) + pos_group.create_dataset('ion_types', data=np.array([b'Si'])) + + incar_group = f.create_group('original/incar') + incar_group.create_dataset('content', data=np.bytes_(b'POMASS = 28.0855\nISMEAR = 0')) + + data = read_crystal(dummy_h5) + npt.assert_allclose(data['atom_mass'], 28.0855) + + def test_read_crystal_missing_pomass_raises_error(self, tmp_path): + import h5py + + dummy_h5 = tmp_path / 'dummy_vaspout_empty.h5' + with h5py.File(dummy_h5, 'w') as f: + pos_group = f.create_group('results/positions') + pos_group.create_dataset('lattice_vectors', data=np.eye(3)) + pos_group.create_dataset('position_ions', data=np.zeros((1, 3))) + pos_group.create_dataset('number_ion_types', data=np.array([1])) + pos_group.create_dataset('ion_types', data=np.array([b'Si'])) + + with pytest.raises(ValueError, match='Could not find atomic masses'): + read_crystal(dummy_h5) + + +class TestVaspReaderPhononData: + + def test_read_phonon_data(self): + phonon_data = read_phonon_data(VASPOUT_PATH, frequencies_unit='meV') + assert 'crystal' in phonon_data + assert phonon_data['qpts'].shape == (1, 3) + assert phonon_data['frequencies'].shape == (1, 48) + assert phonon_data['eigenvectors'].shape == (1, 48, 16, 3) + + # Check Gamma-point max frequency ~ 31.561 meV (7.6314 THz) + max_freq = np.max(phonon_data['frequencies']) + npt.assert_allclose(max_freq, 31.561, rtol=1e-3) + + +class TestQpointPhononModesFromVasp: + + def test_from_vasp_modes(self): + modes = QpointPhononModes.from_vasp(VASPOUT_PATH) + assert modes.crystal.n_atoms == 16 + assert modes.frequencies.shape == (1, 48) + assert modes.eigenvectors.shape == (1, 48, 16, 3) + + max_freq = np.max(modes.frequencies.magnitude) + npt.assert_allclose(max_freq, 31.561, rtol=1e-3) + + def test_from_vasp_frequencies(self): + freqs = QpointFrequencies.from_vasp(VASPOUT_PATH) + assert freqs.crystal.n_atoms == 16 + assert freqs.frequencies.shape == (1, 48) + + max_freq = np.max(freqs.frequencies.magnitude) + npt.assert_allclose(max_freq, 31.561, rtol=1e-3) + + +class TestForceConstantsFromVasp: + + def test_read_interpolation_data(self): + data = read_interpolation_data(VASPOUT_PATH) + assert 'crystal' in data + assert data['force_constants'].shape == (1, 48, 48) + assert data['sc_matrix'].shape == (3, 3) + assert 'born' in data + assert data['born'].shape == (16, 3, 3) + assert 'dielectric' in data + assert data['dielectric'].shape == (3, 3) + + def test_from_vasp(self): + fc = ForceConstants.from_vasp(VASPOUT_PATH) + assert fc.crystal.n_atoms == 16 + assert fc.n_cells_in_sc == 1 + assert fc.force_constants.shape == (1, 48, 48) + assert fc.born is not None + assert fc.born.shape == (16, 3, 3) + assert fc.dielectric is not None + assert fc.dielectric.shape == (3, 3) + + # Cross-validation: calculate frequencies at Gamma and compare to QpointPhononModes + q_freqs = fc.calculate_qpoint_frequencies(np.array([[0.0, 0.0, 0.0]])) + modes = QpointPhononModes.from_vasp(VASPOUT_PATH) + + fc_freqs_meV = q_freqs.frequencies.to('meV').magnitude[0] + modes_freqs_meV = modes.frequencies.to('meV').magnitude[0] + + # Both should match the sorted Gamma point frequencies + npt.assert_allclose(np.sort(fc_freqs_meV), np.sort(modes_freqs_meV), rtol=1e-3) From 6214b5d1e0298534f524683760493ade5d2152fc Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Mon, 3 Aug 2026 17:22:04 +0000 Subject: [PATCH 04/33] more tests, FC loading --- euphonic/readers/vasp.py | 311 ++++++++++++------ .../vasp_files/vaspout_dos_rerun_sanitized.h5 | Bin 0 -> 560264 bytes .../data/vasp_files/vaspout_dos_sanitized.h5 | Bin 0 -> 161272 bytes .../test/euphonic_test/test_vasp_reader.py | 95 ++++-- 4 files changed, 281 insertions(+), 125 deletions(-) create mode 100644 tests_and_analysis/test/data/vasp_files/vaspout_dos_rerun_sanitized.h5 create mode 100644 tests_and_analysis/test/data/vasp_files/vaspout_dos_sanitized.h5 diff --git a/euphonic/readers/vasp.py b/euphonic/readers/vasp.py index 2426dda9e..a01c7453d 100644 --- a/euphonic/readers/vasp.py +++ b/euphonic/readers/vasp.py @@ -1,32 +1,10 @@ -import warnings from pathlib import Path import re from typing import Any import numpy as np from euphonic.ureg import ureg -from euphonic.util import format_error - -# Standard fallback atomic masses (amu) if POTCAR is stripped/sanitized -STANDARD_ATOMIC_MASSES: dict[str, float] = { - 'H': 1.008, 'He': 4.0026, 'Li': 6.94, 'Be': 9.0122, 'B': 10.81, - 'C': 12.011, 'N': 14.007, 'O': 15.999, 'F': 18.998, 'Ne': 20.180, - 'Na': 22.990, 'Mg': 24.305, 'Al': 26.982, 'Si': 28.085, 'P': 30.974, - 'S': 32.06, 'Cl': 35.45, 'Ar': 39.948, 'K': 39.098, 'Ca': 40.078, - 'Sc': 44.956, 'Ti': 47.867, 'V': 50.942, 'Cr': 51.996, 'Mn': 54.938, - 'Fe': 55.845, 'Co': 58.933, 'Ni': 58.693, 'Cu': 63.546, 'Zn': 65.38, - 'Ga': 69.723, 'Ge': 72.630, 'As': 74.922, 'Se': 78.971, 'Br': 79.904, - 'Kr': 83.798, 'Rb': 85.468, 'Sr': 87.62, 'Y': 88.906, 'Zr': 91.224, - 'Nb': 92.906, 'Mo': 95.95, 'Tc': 98.0, 'Ru': 101.07, 'Rh': 102.91, - 'Pd': 106.42, 'Ag': 107.87, 'Cd': 112.41, 'In': 114.82, 'Sn': 118.71, - 'Sb': 121.76, 'Te': 127.60, 'I': 126.90, 'Xe': 131.29, 'Cs': 132.91, - 'Ba': 137.33, 'La': 140.12, 'Ce': 140.12, 'Pr': 140.91, 'Nd': 144.24, - 'Sm': 150.36, 'Eu': 151.96, 'Gd': 157.25, 'Tb': 158.93, 'Dy': 162.50, - 'Ho': 164.93, 'Er': 167.26, 'Tm': 168.93, 'Yb': 173.05, 'Lu': 174.97, - 'Hf': 178.49, 'Ta': 180.95, 'W': 183.84, 'Re': 186.21, 'Os': 190.23, - 'Ir': 192.22, 'Pt': 195.08, 'Au': 196.97, 'Hg': 200.59, 'Tl': 204.38, - 'Pb': 207.2, 'Bi': 208.98, 'Th': 232.04, 'Pa': 231.04, 'U': 238.03, -} +from euphonic.util import convert_fc_phases, format_error class ImportVaspReaderError(ModuleNotFoundError): @@ -46,6 +24,12 @@ def __str__(self): return self.message +class MissingPhononModesError(KeyError): + """ + Error raised when pre-calculated phonon mode/frequency data is not found in a VASP HDF5 file. + """ + + def _open_vasp_h5(filename: Path | str): """ Helper function to open an HDF5 file with error handling for missing h5py. @@ -101,6 +85,7 @@ def read_crystal( filename: Path | str, cell_vectors_unit: str = 'angstrom', atom_mass_unit: str = 'amu', + use_primitive: bool = False, ) -> dict[str, Any]: """ Reads crystal structure information from a VASP HDF5 file. @@ -113,6 +98,8 @@ def read_crystal( The unit to return the cell vectors in atom_mass_unit The unit to return the atom masses in + use_primitive + Whether to attempt reading primitive cell structure if present Returns ------- @@ -121,17 +108,26 @@ def read_crystal( 'atom_type', 'atom_mass', 'atom_mass_unit' """ with _open_vasp_h5(filename) as f: - if 'results/positions' not in f: - msg = format_error( - f'Crystal position data not found in {filename}.', - fix='Ensure the file contains results/positions group.', - ) - raise KeyError(msg) + pos_group = None + if use_primitive: + if 'results/phonons/primitive' in f: + pos_group = f['results/phonons/primitive'] + elif 'results/phonon/primitive' in f: + pos_group = f['results/phonon/primitive'] + + if pos_group is None: + if 'results/positions' not in f: + msg = format_error( + f'Crystal position data not found in {filename}.', + fix='Ensure the file contains results/positions group.', + ) + raise KeyError(msg) + pos_group = f['results/positions'] - latt = f['results/positions/lattice_vectors'][()] - pos = f['results/positions/position_ions'][()] - types_count = f['results/positions/number_ion_types'][()] - types_raw = f['results/positions/ion_types'][()] + latt = pos_group['lattice_vectors'][()] + pos = pos_group['position_ions'][()] + types_count = pos_group['number_ion_types'][()] + types_raw = pos_group['ion_types'][()] species_types = [ r.decode('utf-8').strip() if isinstance(r, bytes) else str(r).strip() @@ -174,7 +170,8 @@ def read_phonon_data( frequencies_unit: str = 'meV', ) -> dict[str, Any]: """ - Reads precalculated or Gamma-point phonon mode data from a VASP HDF5 file. + Reads precalculated phonon mode/band data from a VASP HDF5 file. + Raises MissingPhononDataError if precalculated phonon data is absent. Parameters ---------- @@ -191,70 +188,96 @@ def read_phonon_data( ------- data_dict A dict with keys: 'crystal', 'qpts', 'frequencies', - 'frequencies_unit', 'eigenvectors', 'weights' + 'frequencies_unit', 'eigenvectors' (optional), 'weights' """ - crystal_dict = read_crystal( - filename, - cell_vectors_unit=cell_vectors_unit, - atom_mass_unit=atom_mass_unit, - ) - with _open_vasp_h5(filename) as f: + # Check if precalculated phonon band/q-point data exists under results/phonons or results/phonon + phonon_group = None + if 'results/phonons' in f: + phonon_group = f['results/phonons'] + elif 'results/phonon' in f: + phonon_group = f['results/phonon'] + + if phonon_group is None or ( + 'frequencies' not in phonon_group and 'eigenvalues' not in phonon_group + ): + msg = format_error( + f'Pre-calculated phonon band/mode data not found in {filename}.', + fix='Use ForceConstants.from_vasp to read force constants and calculate modes explicitly.', + ) + raise MissingPhononModesError(msg) + + # Read crystal structure (prefer primitive cell if stored under phonons) + has_primitive = 'primitive' in phonon_group + crystal_dict = read_crystal( + filename, + cell_vectors_unit=cell_vectors_unit, + atom_mass_unit=atom_mass_unit, + use_primitive=has_primitive, + ) + n_atoms = len(crystal_dict['atom_r']) - # Check if linear response Hessian/force_constants are present - if 'results/linear_response/force_constants' in f or 'results/linear_response/hessian' in f: - fc_key = ( - 'results/linear_response/force_constants' - if 'results/linear_response/force_constants' in f - else 'results/linear_response/hessian' - ) - fc = f[fc_key][()] + qpts_key = ( + 'qpoint_coords' + if 'qpoint_coords' in phonon_group + else ('kpoint_coords' if 'kpoint_coords' in phonon_group else 'kpoints') + ) + freq_key = ( + 'frequencies' if 'frequencies' in phonon_group else 'eigenvalues' + ) - masses = ( - crystal_dict['atom_mass'] - * ureg(atom_mass_unit).to('amu').magnitude - ) - mass_matrix = np.outer(np.repeat(masses, 3), np.repeat(masses, 3)) - # VASP force constants / Hessian matrix convention is -D = FC / sqrt(m_i m_j) - dyn_mat = -fc / np.sqrt(mass_matrix) - dyn_mat = 0.5 * (dyn_mat + dyn_mat.T) - - evals, evecs = np.linalg.eigh(dyn_mat) - - # Conversion factor from eV/(A^2 * amu) to THz - eV = 1.602176634e-19 - angstrom = 1e-10 - amu = 1.66053906660e-27 - factor_thz = ( - (eV / (angstrom**2 * amu)) ** 0.5 / (2 * np.pi * 1e12) + qpts = phonon_group[qpts_key][()] + freqs_raw = phonon_group[freq_key][()] + + # Default VASP phonon frequency unit is THz + raw_unit = 'THz' + if ( + 'frequencies' in phonon_group + and 'unit' in phonon_group['frequencies'].attrs + ): + attr_val = phonon_group['frequencies'].attrs['unit'] + raw_unit = ( + attr_val.decode('utf-8') + if isinstance(attr_val, bytes) + else str(attr_val) ) - freqs_thz = np.sign(evals) * np.sqrt(np.abs(evals)) * factor_thz - freqs_converted = ( - freqs_thz * ureg('THz').to(frequencies_unit).magnitude - ) + freqs_converted = ( + freqs_raw * ureg(raw_unit).to(frequencies_unit).magnitude + ) - evecs_reshaped = ( - evecs.T.reshape(1, 3 * n_atoms, n_atoms, 3).astype( - np.complex128 + res = { + 'crystal': crystal_dict, + 'qpts': qpts, + 'frequencies': freqs_converted, + 'frequencies_unit': frequencies_unit, + } + + if 'qpoints_symmetry_weight' in phonon_group: + res['weights'] = phonon_group['qpoints_symmetry_weight'][()] + elif 'kpoint_weights' in phonon_group: + res['weights'] = phonon_group['kpoint_weights'][()] + else: + res['weights'] = np.ones(len(qpts)) / len(qpts) + + if 'eigenvectors' in phonon_group: + evecs_raw = phonon_group['eigenvectors'][()] + if evecs_raw.ndim == 5 and evecs_raw.shape[-1] == 2: + evecs_complex = evecs_raw[..., 0] + 1j * evecs_raw[..., 1] + else: + evecs_complex = evecs_raw.astype(np.complex128) + + if ( + evecs_complex.ndim == 3 + and evecs_complex.shape[1] == 3 * n_atoms + ): + evecs_complex = evecs_complex.reshape( + len(qpts), 3 * n_atoms, n_atoms, 3 ) - ) + res['eigenvectors'] = evecs_complex - return { - 'crystal': crystal_dict, - 'qpts': np.array([[0.0, 0.0, 0.0]]), - 'frequencies': freqs_converted.reshape(1, -1), - 'frequencies_unit': frequencies_unit, - 'eigenvectors': evecs_reshaped, - 'weights': np.array([1.0]), - } - - msg = format_error( - f'Phonon data not found in {filename}.', - fix='Ensure the file contains results/linear_response force constants.', - ) - raise KeyError(msg) + return res def read_interpolation_data( @@ -264,6 +287,7 @@ def read_interpolation_data( force_constants_unit: str = 'hartree/bohr**2', born_unit: str = 'e', dielectric_unit: str = '(e**2)/(bohr*hartree)', + use_primitive: bool = True, ) -> dict[str, Any]: """ Reads force constants, Born charges, dielectric tensor, and crystal @@ -283,6 +307,9 @@ def read_interpolation_data( The unit to return the Born charges in dielectric_unit The unit to return the dielectric permittivity tensor in + use_primitive + Whether to attempt converting force constants to the primitive cell + if primitive cell structure is present in the file Returns ------- @@ -291,16 +318,24 @@ def read_interpolation_data( 'sc_matrix', 'cell_origins'. Also optionally contains 'born', 'born_unit', 'dielectric', and 'dielectric_unit' if present. """ - crystal_dict = read_crystal( - filename, - cell_vectors_unit=cell_vectors_unit, - atom_mass_unit=atom_mass_unit, - ) - with _open_vasp_h5(filename) as f: - n_atoms = len(crystal_dict['atom_r']) + has_primitive = use_primitive and ( + 'results/phonons/primitive' in f or 'results/phonon/primitive' in f + ) + + crystal_dict = read_crystal( + filename, + cell_vectors_unit=cell_vectors_unit, + atom_mass_unit=atom_mass_unit, + use_primitive=has_primitive, + ) + + n_atoms_uc = len(crystal_dict['atom_r']) - if 'results/linear_response/force_constants' in f or 'results/linear_response/hessian' in f: + if ( + 'results/linear_response/force_constants' in f + or 'results/linear_response/hessian' in f + ): fc_key = ( 'results/linear_response/force_constants' if 'results/linear_response/force_constants' in f @@ -308,8 +343,90 @@ def read_interpolation_data( ) fc_raw = f[fc_key][()] + if has_primitive: + prim_group = ( + f['results/phonons/primitive'] + if 'results/phonons/primitive' in f + else f['results/phonon/primitive'] + ) + L_p = prim_group['lattice_vectors'][()] + r_p = prim_group['position_ions'][()] + atom_r = r_p - np.floor(r_p) + + pos_group = f['results/positions'] + L_sc = pos_group['lattice_vectors'][()] + r_sc = pos_group['position_ions'][()] + n_atoms_sc = len(r_sc) + + # sc_matrix = L_sc @ inv(L_p) + sc_matrix = np.rint(L_sc @ np.linalg.inv(L_p)).astype(int) + + # Supercell atom coordinates in primitive fractional basis + sc_atom_r = (r_sc @ L_sc) @ np.linalg.inv(L_p) + + # Map supercell atoms to primitive cell atoms + r_sc_pfrac = sc_atom_r + cell_origins_per_atom = np.floor(r_sc_pfrac + 1e-5).astype(int) + r_in_p = r_sc_pfrac - cell_origins_per_atom + r_in_p = r_in_p - np.floor(r_in_p + 1e-5) + + sc_to_uc_atom_idx = np.zeros(n_atoms_sc, dtype=int) + for i, pos in enumerate(r_in_p): + diffs = np.linalg.norm(atom_r - pos, axis=1) + sc_to_uc_atom_idx[i] = np.argmin(diffs) + + uc_to_sc_atom_idx = np.zeros(n_atoms_uc, dtype=int) + for k in range(n_atoms_uc): + uc_to_sc_atom_idx[k] = np.where(sc_to_uc_atom_idx == k)[0][0] + + # Convert VASP 2D force constants (n_atoms_sc*3, n_atoms_sc*3) -> (n_atoms_sc, n_atoms_sc, 3, 3) + fc_4d = -fc_raw.reshape(n_atoms_sc, 3, n_atoms_sc, 3).transpose(0, 2, 1, 3) + + fc_converted_raw, cell_origins = convert_fc_phases( + fc_4d, + atom_r, + sc_atom_r, + uc_to_sc_atom_idx, + sc_to_uc_atom_idx, + sc_matrix, + ) + + fc_converted = ( + fc_converted_raw + * ureg('eV/angstrom**2').to(force_constants_unit).magnitude + ) + + data_dict = { + 'crystal': crystal_dict, + 'force_constants': fc_converted, + 'force_constants_unit': force_constants_unit, + 'sc_matrix': sc_matrix, + 'cell_origins': cell_origins, + } + + if 'results/linear_response/born_charges' in f: + born_raw = f['results/linear_response/born_charges'][()] + born_primitive = born_raw[uc_to_sc_atom_idx] + data_dict['born'] = ( + born_primitive * ureg('e').to(born_unit).magnitude + ) + data_dict['born_unit'] = born_unit + + if 'results/linear_response/electron_dielectric_tensor' in f: + dielectric_raw = f[ + 'results/linear_response/electron_dielectric_tensor' + ][()] + data_dict['dielectric'] = ( + dielectric_raw + * ureg('e**2/(hartree*bohr)').to(dielectric_unit).magnitude + ) + data_dict['dielectric_unit'] = dielectric_unit + + return data_dict + + # Supercell as unit cell fallback # VASP force constants matrix is -Hessian - fc = -fc_raw.reshape(1, 3 * n_atoms, 3 * n_atoms) + fc = -fc_raw.reshape(1, 3 * n_atoms_uc, 3 * n_atoms_uc) fc_converted = ( fc * ureg('eV/angstrom**2').to(force_constants_unit).magnitude ) diff --git a/tests_and_analysis/test/data/vasp_files/vaspout_dos_rerun_sanitized.h5 b/tests_and_analysis/test/data/vasp_files/vaspout_dos_rerun_sanitized.h5 new file mode 100644 index 0000000000000000000000000000000000000000..b05daf4471b30ca54b5c161ffb249b72805030ca GIT binary patch literal 560264 zcmeEv2S60Z`}U!zUj=d{(WBqn-=Q&_tK>hhoFrSymyYtSwvop{8%yYAQdwb(t8Z{}9*F3LEei<03 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