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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
48 stars 20 forks source link

release serial pypi version? #54

Closed wxj6000 closed 1 month ago

wxj6000 commented 6 months ago

Recently we found pytorch pollutes openmp symbols. DFTD3 returns wrong results after the pollution. While some packages are not affected. I guess that is because the current pypi version (v1.0.0) is using the recent version (gomp_5.0) of libgomp. It is not an issue with the recent openmp, but it would be convenient to have a serial version at the same time.

https://github.com/pytorch/pytorch/issues/109446#event-11336247829

wxj6000 commented 6 months ago

And it seems v1.0.0 and v1.1.0 are not available in pypi.

awvwgk commented 1 month ago

Not sure what we can do in this case. PyPI doesn't really allow distributing multiple versions of a wheel with different build settings.

One option for addressing this could be to use the torch version of dftd3 instead of the regular one. In case there are features missing in the torch version feel free to open a new issue.