RagnarB83
I see that the pointcharge gradient is now available in the C-API, so it would be straightforward to use it it in the Python-API. But this requires bumping the version...
So ASH currently only does electrostatic embedding (mechanical embedding is actually not fully enabled yet) and the MM charges of the QM-region are then set to zero during the calculation...
ASH is a pretty light-weight code in general and is meant to be a general approach to QM/MM. Bespoke standalone interfaces are in my opinion a thing to avoid. Why...
I can understand that it may look complicated since ASH is trying to accomplish a lot of things but underneath it is actually quite simple and modular. Source-code comments may...
Sounds good, keep me posted.
A very preliminary guide to writing a new QM-code interface: https://ash.readthedocs.io/en/latest/Dev-writing-newQMinterface.html and: https://github.com/RagnarB83/ash/blob/NEW/ash/interfaces/interface_example.py
test
should be fine now
fix table formatting
Big update by #196 . CC_CBS_Theory class now available. Works for CC and DLPNO-CC. Uses basis_for_element to choose unique basis set for each element depening on basis-set-family and cardinal number....