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torchani
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Issues
A
tools\training-benchmark-nsys-profile.py
3 1 2
A
tools\training-aev-benchmark.py
25 3 3
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tools\md-benchmark-nsys-profile.py
1 1 1
A
tools\inference-benchmark.py
7 1 -
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tools\generate-xyz-files.py
2 1 -
A
tools\generate-unit-test-expect\tripeptide-md.py
1 1 -
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tools\generate-unit-test-expect\structure-optim.py
 1 -
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tools\generate-unit-test-expect\nist.py
 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\neurochem_calculator.py
16 1 -
A
tools\generate-unit-test-expect\benzene-md.py
1 1 -
A
tools\generate-unit-test-expect\ANI1.py
 1 -
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tools\comp6.py
13 1 -
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tools\aev-benchmark-size.py
34 4 1
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tests\test_vibrational.py
3 6 -
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tests\test_utils.py
2 5 -
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tests\test_structure_optim.py
3 4 -
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tests\test_periodic_table_indexing.py
6 5 -
A
tests\test_padding.py
5 3 2
A
tests\test_neurochem.py
2 5 1