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torchani
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A
tests\test_aev_nist.py
3 3 -
A
tests\test_aev_tripeptide_md.py
3 3 -
A
tests\test_neurochem.py
2 5 1
A
tests\test_utils.py
2 5 -
A
tools\generate-unit-test-expect\benzene-md.py
2 2 -
A
tools\generate-unit-test-expect\tripeptide-md.py
2 1 -
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tools\generate-xyz-files.py
2 1 -
A
examples\ase_interface.py
1 6 -
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examples\neurochem_trainer.py
1 3 -
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tools\md-benchmark-nsys-profile.py
1 2 1
A
docs\conf.py
 5 -
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.github\workflows\flake8.yml
 3 -
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download.sh
 2 -
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tests\test_data\inputtrain.yaml
 4 -
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.github\workflows\deploy-docs.yml
 3 -
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.github\workflows\mypy.yml
 5 -
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examples\energy_force.py
 3 -
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.github\workflows\runnable_submodules.yml
 3 -
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examples\load_from_neurochem.py
 2 -
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.github\workflows\clang-format.yml
 2 -