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qrefine / qrefine

Quantum Refinement Module
https://qrefine.com
Apache License 2.0
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simplify use of external QM programs #69

Open hokru opened 10 months ago

hokru commented 10 months ago

Avoid expecting the user to set export PROGRAM_COMMAND= as much as possible. Try to auto detect.

edit:

nwmoriarty commented 10 months ago

The Python3 installer has the MOPAC binaries and also has a method. Search get_exe in cctbx_project. Could be extended to ORCA and others.

hokru commented 9 months ago

addressed for xtb and mopac in https://github.com/qrefine/qrefine/commit/393bee99cd1ef12d6555e4c9ed3490e2443e3941