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torchani
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A
.github\workflows\clang-format.yml
 2 -
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tests\test_aev_benzene_md.py
2 3 -
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tools\md-benchmark-nsys-profile.py
1 1 1
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tools\aev-benchmark-size.py
34 4 1
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examples\nnp_training_force.py
4 3 5
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tools\generate-unit-test-expect\ANI1.py
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.github\workflows\tools.yml
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tools\generate-unit-test-expect\neurochem_calculator.py
16 1 -
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setup.py
19 16 1
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tools\generate-unit-test-expect\nist.py
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.github\workflows\deploy-test-pypi.yml
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tools\generate-unit-test-expect\tripeptide-md.py
1 1 -
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tests\test_aev.py
46 8 -
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tools\inference-benchmark.py
7 1 -
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ci\install_cuda.sh
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tools\training-aev-benchmark.py
25 3 3
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tests\test_aev_nist.py
2 3 -
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.github\wip.yml
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.github\workflows\cuda.yml
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.github\workflows\docs.yml
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