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MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
143 stars 47 forks source link

[WIP] Python 3.12 support #782

Open bennybp opened 8 months ago

bennybp commented 8 months ago

Description

This PR makes the QCArchive packages 3.12 complient, and adds tests

Currently blocked by 3.12 support for geometric. See https://github.com/leeping/geomeTRIC/issues/173 (see https://github.com/leeping/geomeTRIC/pull/174 for progress)

Changelog description

Add support for python 3.12

Status

mattwthompson commented 3 months ago

It looks like the upstream compatibility fixes were merged and released but not yet in conda packages?

https://github.com/leeping/geomeTRIC/releases/tag/1.0.2

https://github.com/conda-forge/geometric-feedstock/pull/16

bennybp commented 3 months ago

Yes. Also, torsiondrive is not 3.12 compatible: https://github.com/lpwgroup/torsiondrive/pull/78

mattwthompson commented 3 months ago

Okay, I have the build issues fixed: https://github.com/conda-forge/geometric-feedstock/pull/17