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torchani
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A
tests\test_vibrational.py
3 6 -
A
tests\test_periodic_table_indexing.py
6 5 -
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examples\neurochem_trainer.py
1 1 -
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.github\workflows\clang-format.yml
 2 -
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tools\comp6.py
13 1 -
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tools\generate-unit-test-expect\ANI1.py
 1 -
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.github\workflows\tools.yml
 3 -
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examples\vibration_analysis.py
 3 -
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tools\generate-unit-test-expect\benzene-md.py
1 1 -
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tools\generate-unit-test-expect\neurochem_calculator.py
16 1 -
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tools\generate-unit-test-expect\nist-dataset\nist.py
14 1 -
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tools\generate-unit-test-expect\nist.py
 1 -
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.github\workflows\deploy-test-pypi.yml
 4 -
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.github\workflows\unittest.yml
 5 -
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tests\common_aev_test.py
3 5 -
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tools\generate-unit-test-expect\structure-optim.py
 1 -
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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\generate-xyz-files.py
2 1 -
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ci\install_cuda.sh
 3 -