QCEngine/NWChem interface minor update #446
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Added some lines in "runner.py" so that the "noautosym" and "nocenter" keywords can be passed from compute(...) down to NWChem
Update runner.py
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Have you tried 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. |
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Did the alternate way of getting gradients back in input orientation end up working for you? |
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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...)