Spaces:
Running
Running
minor cleanup
Browse files
mlip_arena/tasks/eos/__init__.py
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tests/test_eos.py
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@@ -1,14 +1,19 @@
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import pytest
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from ase.build import bulk
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import sys
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from mlip_arena.models.utils import MLIPEnum
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from mlip_arena.tasks.eos.run import fit as EOS
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atoms = bulk("Cu", "fcc", a=3.6)
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@pytest.mark.parametrize("model", [MLIPEnum["MACE-MP(M)"]])
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@pytest.mark.skipif(
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def test_eos(model: MLIPEnum):
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"""
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Test EOS prefect workflow with a simple cubic lattice.
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import sys
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import pytest
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from ase.build import bulk
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from mlip_arena.models.utils import MLIPEnum
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from mlip_arena.tasks.eos.run import fit as EOS
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atoms = bulk("Cu", "fcc", a=3.6)
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@pytest.mark.parametrize("model", [MLIPEnum["MACE-MP(M)"]])
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@pytest.mark.skipif(
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sys.version_info != (3, 11), reason="requires Python 3.11 to use prefect"
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)
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def test_eos(model: MLIPEnum):
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"""
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Test EOS prefect workflow with a simple cubic lattice.
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tests/test_external_calculators.py
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@@ -5,7 +5,7 @@ from mlip_arena.models.utils import MLIPEnum
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@pytest.mark.parametrize("model", MLIPEnum)
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def test_calculate(model):
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calc = MLIPEnum[model.name].value()
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atoms = Atoms(
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@pytest.mark.parametrize("model", MLIPEnum)
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def test_calculate(model: MLIPEnum):
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calc = MLIPEnum[model.name].value()
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atoms = Atoms(
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