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Add ".extxyz" file suffix #84

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Feb 19, 2024
Merged

Add ".extxyz" file suffix #84

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2 changes: 1 addition & 1 deletion src/metatensor/models/utils/data/readers/structures/__init__.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
from .ase import read_structures_ase

STRUCTURE_READERS = {".xyz": read_structures_ase}
STRUCTURE_READERS = {".extxyz": read_structures_ase, ".xyz": read_structures_ase}
""":py:class:`dict`: dictionary mapping file suffixes to a structure reader"""
8 changes: 4 additions & 4 deletions src/metatensor/models/utils/data/readers/targets/__init__.py
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Original file line number Diff line number Diff line change
@@ -1,13 +1,13 @@
from .ase import read_energy_ase, read_forces_ase, read_stress_ase, read_virial_ase

ENERGY_READERS = {".xyz": read_energy_ase}
ENERGY_READERS = {".extxyz": read_energy_ase, ".xyz": read_energy_ase}
""":py:class:`dict`: dictionary mapping file suffixes to a target energy reader"""

FORCES_READERS = {".xyz": read_forces_ase}
FORCES_READERS = {".extxyz": read_forces_ase, ".xyz": read_forces_ase}
""":py:class:`dict`: dictionary mapping file suffixes to a target forces reader"""

STRESS_READERS = {".xyz": read_stress_ase}
STRESS_READERS = {".extxyz": read_stress_ase, ".xyz": read_stress_ase}
""":py:class:`dict`: dictionary mapping file suffixes to a target stress reader"""

VIRIAL_READERS = {".xyz": read_virial_ase}
VIRIAL_READERS = {".extxyz": read_virial_ase, ".xyz": read_virial_ase}
""":py:class:`dict`: dictionary mapping file suffixes to a target virial reader"""
8 changes: 4 additions & 4 deletions tests/utils/data/test_readers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@
)


@pytest.mark.parametrize("fileformat", (None, ".xyz"))
@pytest.mark.parametrize("fileformat", (None, ".xyz", ".extxyz"))
def test_read_structures(fileformat, monkeypatch, tmp_path):
monkeypatch.chdir(tmp_path)

Expand Down Expand Up @@ -49,7 +49,7 @@ def test_read_structures_unknown_fileformat():
read_structures("foo.bar")


@pytest.mark.parametrize("fileformat", (None, ".xyz"))
@pytest.mark.parametrize("fileformat", (None, ".xyz", ".extxyz"))
def test_read_energies(fileformat, monkeypatch, tmp_path):
monkeypatch.chdir(tmp_path)

Expand All @@ -70,7 +70,7 @@ def test_read_energies(fileformat, monkeypatch, tmp_path):
assert result.properties == Labels.single()


@pytest.mark.parametrize("fileformat", (None, ".xyz"))
@pytest.mark.parametrize("fileformat", (None, ".xyz", ".extxyz"))
def test_read_forces(fileformat, monkeypatch, tmp_path):
monkeypatch.chdir(tmp_path)

Expand All @@ -94,7 +94,7 @@ def test_read_forces(fileformat, monkeypatch, tmp_path):


@pytest.mark.parametrize("reader", [read_stress, read_virial])
@pytest.mark.parametrize("fileformat", (None, ".xyz"))
@pytest.mark.parametrize("fileformat", (None, ".xyz", ".extxyz"))
def test_read_stress_virial(reader, fileformat, monkeypatch, tmp_path):
monkeypatch.chdir(tmp_path)

Expand Down
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