pyscf for gpugrid on windows

[giadefa]

Only Linux versions of gpu4pyscf and the parent program PySCF (https://pyscf.org/) are available to install from conda/pip package repositories. GPUGRID has significantly more Windows hosts and Linux. We want to be able to run the calculations on the Windows hosts.

This is a challenge because building from source for Windows is not supported by the maintainers and no proper instructions exist. Both code bases are open source with Python/C++ code.

A Windows build should therefore possible but we have no time to implement it. The bounty for this is 200 USD sponsored by Acellera Therapeutics.

Criteria:

• We need Windows builds of two open source python packages: https://github.com/pyscf/pyscf and https://github.com/pyscf/gpu4pyscf. The builds may require changes to the source code which should be released under the same open-source license as pysfc Apache-2.0 license.
• The builds must be reproducible and work in a conda python environment, i.e. a script is produced that can build and install windows versions of the python packages on any windows machine that has the other required python dependencies in a conda environment. See the demonstration repository for the linux example.
• The provided test.py python script (see below) must be able to run correctly on a windows machine with a Nvidia gpu. It must produce the same results as the linux version.

Demonstration: https://github.com/gpugrid/gpu4pyscf_demo

test.py: https://github.com/gpugrid/gpu4pyscf_demo/blob/main/test.py

Example output on linux:
https://github.com/gpugrid/gpu4pyscf_demo/blob/main/output_linux.txt