search

CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://doi.org/10.1038/s42256-023-00716-3
Other
226 stars 61 forks source link

Packaging with pyproject.toml only #8

Closed lbluque closed 1 year ago

lbluque commented 1 year ago

Moved all packaging setup and install to pyproject.toml only since setup.py seems unnecessary for this project.

Using pyproject.toml only makes it much simpler to manage imo, and seems to be the direction new packaging is going: https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html

The only thing is support for setuptools configuration is beta right now, but I don't think that will be a problem since the setup for this project is simple enough.

janosh commented 1 year ago

Nice work! I was planning to propose this change myself. 👍

lbluque commented 1 year ago

Nice work! I was planning to propose this change myself. +1

Was actually going to ask where you stood on doing this!

janosh commented 1 year ago

Was actually going to ask where you stood on doing this!

I just recently ported all my own projects from setup.py to pyproject.toml. No regrets.