RagnarB83

Pointcharge gradient

3

Is it possible to get access to the pointcharge gradient in the API ? I could not find it.

Pointcharge support

1

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...

Cleanup needed for printing: NEB vs NEB-CI vs NEB-TS

Support mmCIF files

1

Support reading of pdbx/mmCIF files. Fragment class: add support for parsing coordinates and elements See: https://pdb101.rcsb.org/learn/guide-to-understanding-pdb-data/beginner’s-guide-to-pdb-structures-and-the-pdbx-mmcif-format Topology parsing: handled by OpenMM but need to extend OpenMMTheory to support reading and...

To be added: - free projection AFQMC option - finish nevpt2

Timing information for Singlepoint_reaction etc.

Add version number print out in general for most QM theory interfaces

Look at dummysegname thing

PythonCall debugging

1

Minor problems with PythonCall: - slow to load - unnecessary registry update - Can cause crash. See BB example

Need to finish this. First energy, then gradient