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atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems
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replace setup.py with pyproject.toml #596

Closed Maltimore closed 8 months ago

Maltimore commented 8 months ago

edit: ready to be reviewed, I made a minor modification

It is recommended to move from setup.py to pyproject.toml: https://peps.python.org/pep-0621/

This PR has the additional advantage that one can now test the version of schnetpack within the code like

import schnetpack
print(schnetpack.__version__)