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torchani
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A
tests\test_utils.py
2 5 -
A
torchani\neurochem\parse_resources.py
8 2 -
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.github\workflows\tools.yml
 3 -
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.github\workflows\deploy-test-pypi.yml
 4 -
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tools\generate-unit-test-expect\ANI1.py
 1 -
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torchani\ase.py
13 5 -
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tools\generate-unit-test-expect\neurochem_calculator.py
16 1 -
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.github\workflows\unittest.yml
 5 -
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tools\generate-unit-test-expect\nist.py
 1 -
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torchani\cuaev\cuaev_cub.cuh
 2 -
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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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.github\wip.yml
 1 -
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torchani\nn.py
20 8 -
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torchani\neurochem\trainer.py
 1 -
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torchani\data\__init__.py
47 7 -
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torchani\aev.py
27 18 -
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torchani\__init__.py
 7 -
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.github\workflows\docs.yml
 4 -