compatibility issue in dftd3 build

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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compatibility issue in dftd3 build #81

Closed sunqm closed 8 months ago

sunqm commented 8 months ago

The dftd3 and dftd4 build script introduced in PR #79 builds the Python version specific binaries. However, the gpu4pyscf build system releases py3-none type wheels. The new wheel will have the compatibility issue. This issue needs to be fixed before 1.0 release.

I think it's better to put the gpu4pyscf-dftd3 and gpu4pyscf-dftd4 modules into a separate wheel.

wxj6000 commented 8 months ago

It still has some other issues too. I am working on it. It should be resolved before next release.

wxj6000 commented 8 months ago

The compilations of DFTD3 and DFTD4 (w/o openmp) are integrated into gpu4pyscf. The shared libraries will be released along with gpu4pyscf wheel. A thin wrapper is created for dftd3 and dftd4 separately.