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torchani
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A
download.sh
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torchani\cuaev\cuaev.cpp
16 2 1
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torchani\cuaev\cuaev_cub.cuh
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torchani\neurochem\parse_resources.py
9 2 -
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torchani\testing.py
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.github\workflows\clang-format.yml
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examples\load_from_neurochem.py
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tools\generate-unit-test-expect\ANI1.py
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tools\generate-unit-test-expect\benzene-md.py
2 2 -
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tools\generate-unit-test-expect\neurochem_calculator.py
16 2 -
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tools\generate-unit-test-expect\structure-optim.py
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tools\md-benchmark-nsys-profile.py
1 2 1
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torchani\cuaev\aev.h
4 1 1
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torchani\resources\assume-unchanged
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torchani\resources\no-assume-unchanged
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torchani\units.py
8 1 -
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tools\generate-unit-test-expect\nist-dataset\nist.py
14 1 -
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tools\generate-unit-test-expect\nist.py
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.github\wip.yml
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tools\generate-unit-test-expect\tripeptide-md.py
2 1 -