From 4c67d498cdaff59583ad3217e16a9b0d0f976f67 Mon Sep 17 00:00:00 2001 From: wolearyc Date: Sun, 22 Sep 2024 10:36:29 -0700 Subject: [PATCH] renamed most *_utils.py to utils.py, globals.py to constants.py --- ramannoodle/{globals.py => constants.py} | 0 ramannoodle/dynamics/phonon.py | 2 +- ramannoodle/dynamics/trajectory.py | 2 +- ramannoodle/io/{io_utils.py => utils.py} | 2 +- ramannoodle/io/vasp/outcar.py | 4 ++-- ramannoodle/io/vasp/poscar.py | 4 ++-- ramannoodle/io/vasp/vasprun.py | 4 ++-- ramannoodle/io/vasp/xdatcar.py | 2 +- ramannoodle/polarizability/art.py | 2 +- ramannoodle/polarizability/interpolation.py | 6 +++--- ramannoodle/spectrum/raman.py | 4 ++-- ramannoodle/spectrum/{spectrum_utils.py => utils.py} | 0 ramannoodle/structure/displace.py | 4 ++-- ramannoodle/structure/reference.py | 4 ++-- ramannoodle/structure/{structure_utils.py => utils.py} | 0 test/tests/test_io.py | 2 +- test/tests/test_outcar.py | 2 +- test/tests/test_phonon_spectrum.py | 2 +- test/tests/test_structure.py | 2 +- test/tests/test_trajectory_spectrum.py | 2 +- 20 files changed, 25 insertions(+), 25 deletions(-) rename ramannoodle/{globals.py => constants.py} (100%) rename ramannoodle/io/{io_utils.py => utils.py} (99%) rename ramannoodle/spectrum/{spectrum_utils.py => utils.py} (100%) rename ramannoodle/structure/{structure_utils.py => utils.py} (100%) diff --git a/ramannoodle/globals.py b/ramannoodle/constants.py similarity index 100% rename from ramannoodle/globals.py rename to ramannoodle/constants.py diff --git a/ramannoodle/dynamics/phonon.py b/ramannoodle/dynamics/phonon.py index cf5ce44..2af2989 100644 --- a/ramannoodle/dynamics/phonon.py +++ b/ramannoodle/dynamics/phonon.py @@ -4,7 +4,7 @@ from numpy.typing import NDArray from ramannoodle.dynamics.abstract import Dynamics -from ramannoodle.globals import RAMAN_TENSOR_CENTRAL_DIFFERENCE +from ramannoodle.constants import RAMAN_TENSOR_CENTRAL_DIFFERENCE from ramannoodle.polarizability.abstract import PolarizabilityModel from ramannoodle.spectrum.raman import PhononRamanSpectrum from ramannoodle.exceptions import verify_ndarray_shape diff --git a/ramannoodle/dynamics/trajectory.py b/ramannoodle/dynamics/trajectory.py index c1e81c8..1a09c0f 100644 --- a/ramannoodle/dynamics/trajectory.py +++ b/ramannoodle/dynamics/trajectory.py @@ -10,7 +10,7 @@ from ramannoodle.polarizability.abstract import PolarizabilityModel from ramannoodle.exceptions import verify_ndarray_shape, get_type_error from ramannoodle.spectrum.raman import MDRamanSpectrum -from ramannoodle.structure.structure_utils import apply_pbc +from ramannoodle.structure.utils import apply_pbc class Trajectory(Dynamics, Sequence[NDArray[np.float64]]): diff --git a/ramannoodle/io/io_utils.py b/ramannoodle/io/utils.py similarity index 99% rename from ramannoodle/io/io_utils.py rename to ramannoodle/io/utils.py index abbc40a..1bee38e 100644 --- a/ramannoodle/io/io_utils.py +++ b/ramannoodle/io/utils.py @@ -16,7 +16,7 @@ get_torch_missing_error, UserError, ) -from ramannoodle.globals import ATOM_SYMBOLS +from ramannoodle.constants import ATOM_SYMBOLS TORCH_PRESENT = True try: diff --git a/ramannoodle/io/vasp/outcar.py b/ramannoodle/io/vasp/outcar.py index e1fcc2c..8eabe77 100644 --- a/ramannoodle/io/vasp/outcar.py +++ b/ramannoodle/io/vasp/outcar.py @@ -5,13 +5,13 @@ import numpy as np from numpy.typing import NDArray -from ramannoodle.io.io_utils import ( +from ramannoodle.io.utils import ( _skip_file_until_line_contains, pathify, _read_polarizability_dataset, ) from ramannoodle.exceptions import InvalidFileException, NoMatchingLineFoundException -from ramannoodle.globals import ATOMIC_WEIGHTS, ATOMIC_NUMBERS +from ramannoodle.constants import ATOMIC_WEIGHTS, ATOMIC_NUMBERS from ramannoodle.exceptions import get_type_error, UserError from ramannoodle.dynamics.phonon import Phonons from ramannoodle.dynamics.trajectory import Trajectory diff --git a/ramannoodle/io/vasp/poscar.py b/ramannoodle/io/vasp/poscar.py index 2a0cfdc..26fbcbb 100644 --- a/ramannoodle/io/vasp/poscar.py +++ b/ramannoodle/io/vasp/poscar.py @@ -6,9 +6,9 @@ import numpy as np from numpy.typing import NDArray -from ramannoodle.io.io_utils import verify_structure, pathify +from ramannoodle.io.utils import verify_structure, pathify from ramannoodle.exceptions import InvalidFileException -from ramannoodle.globals import ATOM_SYMBOLS, ATOMIC_NUMBERS +from ramannoodle.constants import ATOM_SYMBOLS, ATOMIC_NUMBERS from ramannoodle.structure.reference import ReferenceStructure from ramannoodle.io.vasp.outcar import _get_lattice_vector_from_outcar_line diff --git a/ramannoodle/io/vasp/vasprun.py b/ramannoodle/io/vasp/vasprun.py index a0d76a3..321d29a 100644 --- a/ramannoodle/io/vasp/vasprun.py +++ b/ramannoodle/io/vasp/vasprun.py @@ -8,9 +8,9 @@ import numpy as np from numpy.typing import NDArray -from ramannoodle.io.io_utils import pathify, _read_polarizability_dataset +from ramannoodle.io.utils import pathify, _read_polarizability_dataset from ramannoodle.exceptions import InvalidFileException, UserError -from ramannoodle.globals import ATOMIC_WEIGHTS, ATOMIC_NUMBERS +from ramannoodle.constants import ATOMIC_WEIGHTS, ATOMIC_NUMBERS from ramannoodle.dynamics.phonon import Phonons from ramannoodle.dynamics.trajectory import Trajectory from ramannoodle.structure.reference import ReferenceStructure diff --git a/ramannoodle/io/vasp/xdatcar.py b/ramannoodle/io/vasp/xdatcar.py index 35360d9..3f4bafa 100644 --- a/ramannoodle/io/vasp/xdatcar.py +++ b/ramannoodle/io/vasp/xdatcar.py @@ -5,7 +5,7 @@ import numpy as np from numpy.typing import NDArray -from ramannoodle.io.io_utils import verify_trajectory, pathify +from ramannoodle.io.utils import verify_trajectory, pathify from ramannoodle.exceptions import InvalidFileException from ramannoodle.dynamics.trajectory import Trajectory from ramannoodle.io.vasp.poscar import ( diff --git a/ramannoodle/polarizability/art.py b/ramannoodle/polarizability/art.py index 5ec56d6..36328c5 100644 --- a/ramannoodle/polarizability/art.py +++ b/ramannoodle/polarizability/art.py @@ -8,7 +8,7 @@ from numpy.typing import NDArray from tabulate import tabulate -from ramannoodle.globals import ANSICOLORS +from ramannoodle.constants import ANSICOLORS from ramannoodle.polarizability.interpolation import InterpolationModel from ramannoodle.exceptions import ( get_type_error, diff --git a/ramannoodle/polarizability/interpolation.py b/ramannoodle/polarizability/interpolation.py index 289370d..7b719a2 100644 --- a/ramannoodle/polarizability/interpolation.py +++ b/ramannoodle/polarizability/interpolation.py @@ -14,9 +14,9 @@ from numpy.typing import NDArray, ArrayLike from scipy.interpolate import make_interp_spline, BSpline -from ramannoodle.globals import ANSICOLORS +from ramannoodle.constants import ANSICOLORS from ramannoodle.polarizability.abstract import PolarizabilityModel -from ramannoodle.structure.structure_utils import calc_displacement +from ramannoodle.structure.utils import calc_displacement from ramannoodle.structure.symmetry_utils import ( is_orthogonal_to_all, is_collinear_with_all, @@ -31,7 +31,7 @@ UserError, ) import ramannoodle.io.generic as generic_io -from ramannoodle.io.io_utils import pathify_as_list +from ramannoodle.io.utils import pathify_as_list def get_amplitude( diff --git a/ramannoodle/spectrum/raman.py b/ramannoodle/spectrum/raman.py index 6f39ee1..86bd886 100644 --- a/ramannoodle/spectrum/raman.py +++ b/ramannoodle/spectrum/raman.py @@ -4,10 +4,10 @@ from numpy.typing import NDArray from ramannoodle.exceptions import get_type_error, verify_ndarray_shape -from ramannoodle.globals import BOLTZMANN_CONSTANT +from ramannoodle.constants import BOLTZMANN_CONSTANT from ramannoodle.spectrum.abstract import RamanSpectrum -from ramannoodle.spectrum.spectrum_utils import calc_signal_spectrum +from ramannoodle.spectrum.utils import calc_signal_spectrum def get_bose_einstein_correction( diff --git a/ramannoodle/spectrum/spectrum_utils.py b/ramannoodle/spectrum/utils.py similarity index 100% rename from ramannoodle/spectrum/spectrum_utils.py rename to ramannoodle/spectrum/utils.py diff --git a/ramannoodle/structure/displace.py b/ramannoodle/structure/displace.py index 1beeaa2..af5b172 100644 --- a/ramannoodle/structure/displace.py +++ b/ramannoodle/structure/displace.py @@ -17,14 +17,14 @@ from numpy.typing import NDArray from ramannoodle.structure.reference import ReferenceStructure -from ramannoodle.structure.structure_utils import displace_positions +from ramannoodle.structure.utils import displace_positions from ramannoodle.exceptions import ( get_type_error, get_shape_error, verify_ndarray_shape, verify_list_len, ) -from ramannoodle.io.io_utils import pathify_as_list +from ramannoodle.io.utils import pathify_as_list import ramannoodle.io.generic as generic_io diff --git a/ramannoodle/structure/reference.py b/ramannoodle/structure/reference.py index ccea379..00197a7 100644 --- a/ramannoodle/structure/reference.py +++ b/ramannoodle/structure/reference.py @@ -13,13 +13,13 @@ verify_list_len, get_shape_error, ) -from ramannoodle.structure.structure_utils import ( +from ramannoodle.structure.utils import ( displace_positions, transform_positions, apply_pbc_displacement, calc_displacement, ) -from ramannoodle.globals import ATOM_SYMBOLS +from ramannoodle.constants import ATOM_SYMBOLS from ramannoodle.structure import symmetry_utils diff --git a/ramannoodle/structure/structure_utils.py b/ramannoodle/structure/utils.py similarity index 100% rename from ramannoodle/structure/structure_utils.py rename to ramannoodle/structure/utils.py diff --git a/test/tests/test_io.py b/test/tests/test_io.py index f604502..e6228cc 100644 --- a/test/tests/test_io.py +++ b/test/tests/test_io.py @@ -8,7 +8,7 @@ from numpy.typing import NDArray import ramannoodle.io.generic as generic_io -from ramannoodle.io.io_utils import pathify_as_list +from ramannoodle.io.utils import pathify_as_list @pytest.mark.parametrize( diff --git a/test/tests/test_outcar.py b/test/tests/test_outcar.py index 9b63201..a9cd22a 100644 --- a/test/tests/test_outcar.py +++ b/test/tests/test_outcar.py @@ -8,7 +8,7 @@ import pytest import ramannoodle.io.generic as generic_io -from ramannoodle.globals import ATOMIC_WEIGHTS +from ramannoodle.constants import ATOMIC_WEIGHTS from ramannoodle.exceptions import InvalidFileException diff --git a/test/tests/test_phonon_spectrum.py b/test/tests/test_phonon_spectrum.py index 8abb031..5d4a5cf 100644 --- a/test/tests/test_phonon_spectrum.py +++ b/test/tests/test_phonon_spectrum.py @@ -15,7 +15,7 @@ get_laser_correction, ) from ramannoodle.structure.reference import ReferenceStructure -from ramannoodle.spectrum.spectrum_utils import convolve_spectrum +from ramannoodle.spectrum.utils import convolve_spectrum # pylint: disable=protected-access,too-many-locals diff --git a/test/tests/test_structure.py b/test/tests/test_structure.py index eb6c4eb..36baaf9 100644 --- a/test/tests/test_structure.py +++ b/test/tests/test_structure.py @@ -6,7 +6,7 @@ from numpy.typing import NDArray import pytest -from ramannoodle.structure.structure_utils import apply_pbc, apply_pbc_displacement +from ramannoodle.structure.utils import apply_pbc, apply_pbc_displacement from ramannoodle.structure.symmetry_utils import ( is_collinear_with_all, is_non_collinear_with_all, diff --git a/test/tests/test_trajectory_spectrum.py b/test/tests/test_trajectory_spectrum.py index 10bce51..99ab33b 100644 --- a/test/tests/test_trajectory_spectrum.py +++ b/test/tests/test_trajectory_spectrum.py @@ -6,7 +6,7 @@ from numpy.typing import NDArray import pytest -from ramannoodle.spectrum.spectrum_utils import calc_signal_spectrum +from ramannoodle.spectrum.utils import calc_signal_spectrum import ramannoodle.io.vasp as vasp_io from ramannoodle.structure.reference import ReferenceStructure from ramannoodle.polarizability.interpolation import InterpolationModel