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torchani
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A
tests\test_forces.py
9 6 -
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tests\test_vibrational.py
3 6 -
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.github\workflows\docs.yml
 6 -
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docs\conf.py
 5 -
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.github\workflows\mypy.yml
 5 -
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tools\training-benchmark-nsys-profile.py
3 5 2
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tests\test_neurochem.py
2 5 1
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torchani\data\_pyanitools.py
39 5 -
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.github\workflows\deploy-test-pypi.yml
 5 -
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tests\common_aev_test.py
3 5 -
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tests\test_periodic_table_indexing.py
6 5 -
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tests\test_utils.py
2 5 -
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.github\workflows\cuda.yml
 5 -
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torchani\ase.py
13 4 -
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tests\test_data\inputtrain.yaml
 4 -
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tests\test_ensemble.py
8 4 -
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tools\aev-benchmark-size.py
34 4 1
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tools\comp6.py
13 4 -
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.github\workflows\deploy-pypi.yml
 4 -
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tests\test_grad.py
6 4 -