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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
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QCEngine/NWChem interface minor update #446

Open kaka-zuumi opened 3 months ago

kaka-zuumi commented 3 months ago

Description

A minor update to make it so that the keywords "noautosym" and "nocenter" can be passed to NWChem

Changelog description

Added a few lines in "build_input" in "runner.py" which can take some input keywords and change the NWChem input file to add them.

Status

I've tested these changes on a personal installation of QCEngine/NWChem (for preparation for NWChemEx...)

loriab commented 3 months ago

Have you tried nocom noreorient symmetry c1 if you're building the molecule from string https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/tests/test_ghost.py#L20-L21 . Or fix_com=True, fix_orientation=True, symmetry=c1 https://github.com/MolSSI/QCElemental/blob/master/qcelemental/models/molecule.py#L263-L286 if building molecule from schema?

I think that should do what you intend. qcng is supposed to return program native orientation if fix_com/_orient=F or return in AtomicInput input Cartesian orientation if fix_com/_orient=T.

loriab commented 2 months ago

Did the alternate way of getting gradients back in input orientation end up working for you?