Pointcharge support
Open
@wxj6000 is already working on this.
Since May 13, 2024.
feature request
- Dominant language
- Cuda
- Stars
- 351
- Forks
- 84
- Avg merge
- 3d 2h
- Merged PRs (30d)
- 35
Description
Hi, very nice project.
I'm developing ASH, a general QM/MM program with interfaces to many programs including pySCF: https://github.com/RagnarB83/ash
In order for gpu4pyscf to be applicable to QM/MM, basic pointcharge support would be required (i.e. for standard electrostatic embedded QM/MM).
As far as I can tell, a compatible pyscf.qmmm.mm_charge function would be needed:
currently we get an assertion error:
assert (isinstance(method, (scf.hf.SCF, mcscf.casci.CASBase)))
Is pointcharge support planned?
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Assessment
This issue has not been assessed yet.