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Nix-QChem / NixOS-QChem

Nix expressions for HPC/Quantum chemistry software packages
MIT License
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QMCPack Utilities #547

Closed sheepforce closed 2 months ago

sheepforce commented 2 months ago

The QMCPack repo offers a lot of useful and sometimes required Python and Perl scripts for certain tasks, e.g. plotting energy over the run. The setup of an AFMQC calculation requires the AFMQC-Tools from here https://github.com/QMCPACK/qmcpack/tree/develop/utils/afqmctools. However, the current version does not install them and does not handle python and perl scripts. Would be super helpful if we could add them.

However, it seems the AFMQC-Tools are more or less a real python package without a setup, not sure how to handle them best.

cc @markuskowa any suggestions on this?

markuskowa commented 2 months ago

Easiest solution: write a separate package for the python utils and copy manually to the output in the install phase. Plan B would be to provide a simple setup.py that mentions the respective directories.

I am still confused about python packaging in general (50 different ways to do it...). Not sure I have a good answer.