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made file_format case insensitive
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@wolearyc
wolearyc committed Oct 11, 2024
1 parent 3b4145c commit 27dde49
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Showing 4 changed files with 30 additions and 27 deletions.
43 changes: 24 additions & 19 deletions ramannoodle/io/generic.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,7 @@
TORCH_PRESENT = False

# These map between file formats and appropriate IO functions.
# Keys must be lower case.
_PHONON_READERS = {
"outcar": vasp_io.outcar.read_phonons,
"vasprun.xml": vasp_io.vasprun.read_phonons,
Expand Down Expand Up @@ -72,7 +73,8 @@ def read_phonons(filepath: str | Path, file_format: str) -> Phonons:
----------
filepath
file_format
Supports ``"outcar"``, ``"vasprun.xml"`` (see :ref:`Supported formats`).
Supports ``"outcar"``, ``"vasprun.xml"`` (see :ref:`Supported formats`). Not
case sensitive.
Returns
-------
Expand All @@ -86,7 +88,7 @@ def read_phonons(filepath: str | Path, file_format: str) -> Phonons:
Invalid file.
"""
try:
return _PHONON_READERS[file_format](filepath)
return _PHONON_READERS[file_format.lower()](filepath)
except KeyError as exc:
raise ValueError(f"unsupported format: {file_format}") from exc

Expand All @@ -98,9 +100,9 @@ def read_trajectory(filepath: str | Path, file_format: str) -> Trajectory:
----------
filepath
file_format
Supports ``"outcar"``, ``"vasprun.xml"``, (see :ref:`Supported formats`).
Use :func:`.vasp.xdatcar.read_trajectory` to read a trajectory from an
XDATCAR.
Supports ``"outcar"``, ``"vasprun.xml"``, (see :ref:`Supported formats`). Not
case sensitive. Use :func:`.vasp.xdatcar.read_trajectory` to read a trajectory
from an XDATCAR.
Returns
-------
Expand All @@ -114,7 +116,7 @@ def read_trajectory(filepath: str | Path, file_format: str) -> Trajectory:
Invalid file.
"""
try:
return _TRAJECTORY_READERS[file_format](filepath)
return _TRAJECTORY_READERS[file_format.lower()](filepath)
except KeyError as exc:
if file_format == "xdatcar":
raise ValueError(
Expand All @@ -133,7 +135,8 @@ def read_positions_and_polarizability(
----------
filepath
file_format
Supports ``"outcar"``, ``"vasprun.xml"`` (see :ref:`Supported formats`).
Supports ``"outcar"``, ``"vasprun.xml"`` (see :ref:`Supported formats`). Not
case sensitive.
Returns
-------
Expand All @@ -150,7 +153,7 @@ def read_positions_and_polarizability(
Invalid file.
"""
try:
return _POSITION_AND_POLARIZABILITY_READERS[file_format](filepath)
return _POSITION_AND_POLARIZABILITY_READERS[file_format.lower()](filepath)
except KeyError as exc:
raise ValueError(f"unsupported format: {file_format}") from exc

Expand All @@ -165,7 +168,8 @@ def read_structure_and_polarizability(
----------
filepath
file_format
Supports ``"outcar"``, ``"vasprun.xml"`` (see :ref:`Supported formats`)
Supports ``"outcar"``, ``"vasprun.xml"`` (see :ref:`Supported formats`). Not
case sensitive.
Returns
-------
Expand All @@ -184,7 +188,7 @@ def read_structure_and_polarizability(
Invalid file.
"""
try:
return _STRUCTURE_AND_POLARIZABILITY_READERS[file_format](filepath)
return _STRUCTURE_AND_POLARIZABILITY_READERS[file_format.lower()](filepath)
except KeyError as exc:
raise ValueError(f"unsupported format: {file_format}") from exc

Expand All @@ -199,7 +203,8 @@ def read_polarizability_dataset(
----------
filepaths
file_format
Supports ``"outcar"``, ``"vasprun.xml"`` (see :ref:`Supported formats`)
Supports ``"outcar"``, ``"vasprun.xml"`` (see :ref:`Supported formats`). Not
case sensitive.
Returns
-------
Expand All @@ -217,7 +222,7 @@ def read_polarizability_dataset(
if not TORCH_PRESENT:
raise get_torch_missing_error()
try:
return _POLARIZABILITY_DATASET_READERS[file_format](filepaths)
return _POLARIZABILITY_DATASET_READERS[file_format.lower()](filepaths)
except KeyError as exc:
raise ValueError(f"unsupported format: {file_format}") from exc

Expand All @@ -233,7 +238,7 @@ def read_positions(
filepath
file_format
Supports ``"outcar"``, ``"poscar"``, ``"xdatcar"``, ``"vasprun.xml"`` (see
:ref:`Supported formats`).
:ref:`Supported formats`). Not case sensitive.
Returns
-------
Expand All @@ -249,7 +254,7 @@ def read_positions(
"""
try:
return _POSITION_READERS[file_format](filepath)
return _POSITION_READERS[file_format.lower()](filepath)
except KeyError as exc:
raise ValueError(f"unsupported format: {file_format}") from exc

Expand Down Expand Up @@ -278,7 +283,7 @@ def read_ref_structure(filepath: str | Path, file_format: str) -> ReferenceStruc
Structural symmetry determination failed.
"""
try:
return _REFERENCE_STRUCTURE_READERS[file_format](filepath)
return _REFERENCE_STRUCTURE_READERS[file_format.lower()](filepath)
except KeyError as exc:
raise ValueError(f"unsupported format: {file_format}") from exc

Expand All @@ -303,7 +308,7 @@ def write_structure( # pylint: disable=too-many-arguments,too-many-positional-a
(fractional) Array with shape (N,3).
filepath
file_format
Supports ``"poscar"`` (see :ref:`Supported formats`).
Supports ``"poscar"`` (see :ref:`Supported formats`). Not case sensitive.
overwrite
Overwrite the file if it exists.
label
Expand All @@ -315,7 +320,7 @@ def write_structure( # pylint: disable=too-many-arguments,too-many-positional-a
File exists and ``overwrite == False``.
"""
try:
_STRUCTURE_WRITERS[file_format](
_STRUCTURE_WRITERS[file_format.lower()](
lattice=lattice,
atomic_numbers=atomic_numbers,
positions=positions,
Expand Down Expand Up @@ -348,7 +353,7 @@ def write_trajectory(
configurations.
filepath
file_format
Supports ``"xdatcar"`` (see :ref:`Supported formats`).
Supports ``"xdatcar"`` (see :ref:`Supported formats`). Not case sensitive.
overwrite
Overwrite the file if it exists.
Expand All @@ -358,7 +363,7 @@ def write_trajectory(
File exists and ``overwrite == False``.
"""
try:
_TRAJECTORY_WRITERS[file_format](
_TRAJECTORY_WRITERS[file_format.lower()](
lattice=lattice,
atomic_numbers=atomic_numbers,
positions_ts=positions_ts,
Expand Down
3 changes: 2 additions & 1 deletion ramannoodle/pmodel/_art.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -212,7 +212,8 @@ def add_art_from_files(
filepaths
file_format
Supports ``"outcar"`` and ``"vasprun.xml"``. If dummy model, supports
``"poscar"`` and ``"xdatcar"`` as well (see :ref:`Supported formats`).
``"poscar"`` and ``"xdatcar"`` as well (see :ref:`Supported formats`). Not
case sensitive.
Raises
------
Expand Down
7 changes: 2 additions & 5 deletions ramannoodle/pmodel/_interpolation.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -496,9 +496,8 @@ def add_dof_from_files(
filepaths
file_format
Supports ``"outcar"`` and ``"vasprun.xml"``. If dummy model, supports
``"poscar"`` and ``"xdatcar"`` as well (see :ref:`Supported formats`).
``"poscar"`` and ``"xdatcar"`` as well (see :ref:`Supported formats`). Not
case sensitive.
Raises
------
Expand All @@ -509,8 +508,6 @@ def add_dof_from_files(
InvalidDOFException
DOF assembled from supplied files was invalid. See :meth:`add_dof` for
restrictions.
"""
# Checks displacements
displacements, amplitudes, polarizabilities = self._read_dof(
Expand Down
4 changes: 2 additions & 2 deletions ramannoodle/structure/_displace.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -96,7 +96,7 @@ def write_displaced_structures(
(Å) Array with shape (M,).
filepaths
file_format
Supports ``"poscar"`` (see :ref:`Supported formats`).
Supports ``"poscar"`` (see :ref:`Supported formats`). Not case sensitive.
overwrite
If ``True``, overwrite the file if it exists.
"""
Expand Down Expand Up @@ -180,7 +180,7 @@ def write_ast_displaced_structures(
(Å) Array with shape (M,).
filepaths
file_format
Supports ``"poscar"`` (see :ref:`Supported formats`).
Supports ``"poscar"`` (see :ref:`Supported formats`). Not case sensitive.
overwrite
Overwrite the file if it exists.
"""
Expand Down

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