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torchani
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.github\wip.yml
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.github\workflows\unittest.yml
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tools\generate-unit-test-expect\structure-optim.py
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ci\install_cuda.sh
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torchani\neurochem\trainer.py
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.github\workflows\clang-format.yml
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.github\workflows\cuda.yml
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tests\test_data\inputtrain.yaml
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torchani\testing.py
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torchani\resources\assume-unchanged
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ci\install_dependencies.sh
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tools\md-benchmark-nsys-profile.py
1 1 1
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examples\ase_interface.py
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examples\neurochem_trainer.py
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tools\generate-unit-test-expect\tripeptide-md.py
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tools\generate-unit-test-expect\benzene-md.py
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tests\test_utils.py
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tools\generate-xyz-files.py
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tests\test_neurochem.py
2 5 1
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tests\test_aev_benzene_md.py
2 3 -