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torchani
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A
tools\training-benchmark-nsys-profile.py
3 5 2
A
docs\conf.py
 5 -
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torchani\cuaev\cuaev.cpp
16 2 1
A
torchani\data\__init__.py
47 12 -
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.github\workflows\flake8.yml
 3 -
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torchani\models.py
29 16 1
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tests\test_data\inputtrain.yaml
 4 -
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torchani\neurochem\parse_resources.py
9 2 -
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examples\ase_interface.py
1 6 -
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torchani\nn.py
20 10 -
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tests\test_ensemble.py
8 4 -
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torchani\resources\no-assume-unchanged
 1 -
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.github\workflows\deploy-docs.yml
 3 -
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tools\training-benchmark.py
3 8 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
 6 -
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ci\install_dependencies.sh
 3 -
A
tests\test_aev_tripeptide_md.py
3 3 -