atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems
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[WIP] README: remove outdated or less important information #595

Closed Maltimore closed 5 months ago

Maltimore commented 5 months ago

These are some suggestions for updating the README. Maybe you will not be ok with all of them, I deleted relatively much.

In terms of the requirements, I think it's redundant to have some of the requirements listed in the README. Also it is strange to list some but not all of the requirements. The requirements are installed automatically by pip anyways, and also the version pinning is not necessary (e.g., it also works fine with pythron 3.11, pytorch 2+, hydra 1.3 etc).