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torchani
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A
tests\test_aev.py
46 8 -
A
tools\generate-xyz-files.py
2 1 -
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ci\install_cuda.sh
 3 -
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tests\test_aev_benzene_md.py
2 3 -
A
tools\inference-benchmark.py
7 1 -
A
torchani\data\__init__.py
47 7 -
A
.github\workflows\flake8.yml
 3 -
A
tests\test_aev_nist.py
2 3 -
A
torchani\neurochem\parse_resources.py
8 2 -
A
examples\ase_interface.py
1 1 -
A
torchani\nn.py
20 8 -
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tests\test_ensemble.py
7 4 -
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torchani\resources\no-assume-unchanged
 1 -
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.github\workflows\deploy-docs.yml
 3 -
A
tests\test_grad.py
6 4 -
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.github\wip.yml
 1 -
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.github\workflows\cuda.yml
 5 -
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.github\workflows\docs.yml
 4 -
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ci\install_dependencies.sh
 3 -
A
tests\test_aev_tripeptide_md.py
2 3 -