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torchani
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A
tests\test_utils.py
2 5 -
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ci\install_dependencies.sh
 3 -
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tools\aev-benchmark-size.py
34 4 1
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.github\workflows\tools.yml
 4 -
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tools\generate-unit-test-expect\ANI1.py
 2 -
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.github\workflows\deploy-test-pypi.yml
 5 -
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tools\generate-unit-test-expect\neurochem_calculator.py
16 2 -
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setup.py
19 16 1
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tools\generate-unit-test-expect\nist.py
 1 -
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.github\workflows\cuda.yml
 5 -
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tools\generate-unit-test-expect\tripeptide-md.py
2 1 -
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tests\test_aev.py
48 10 -
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tools\inference-benchmark.py
8 3 -
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ci\install_cuda.sh
 3 -
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torchani\aev.py
27 18 -
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torchani\__init__.py
 8 -
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tools\training-benchmark.py
3 8 3
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tools\training-benchmark-nsys-profile.py
3 5 2
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.github\workflows\docs.yml
 6 -
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tests\test_aev_tripeptide_md.py
3 3 -