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Q2MM / q2mm

Quantum to Molecular Mechanics (Q2MM)
MIT License
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Macromodel hessian weight assignment #70

Open v3op01 opened 5 years ago

v3op01 commented 5 years ago

Supposedly fixing the problem discussed.

ericchansen commented 5 years ago

Can you add some docs to sch_util.py before approval? What The function names and variables don't clearly express what they do. I think some docstrings should be required.

v3op01 commented 5 years ago

Added descriptions

v3op01 commented 4 years ago

With the most recent issue fixed in compare.py

ericchansen commented 4 years ago

referencing issue #73

ericchansen commented 4 years ago

Can anyone run some tests on this code? If it passes some tests, I'd say good enough.

mmfarrugia commented 7 months ago

Hi @ericchansen and @v3op01 ,

I know it's been quite some time, but do you happen to recall what this was? If it was in Kevin's local version of q2mm on the group afs then it has been incorporated, but otherwise it would be good to know what this might have been since the PR was never approved and merged.

Thanks!

Mikaela

ericchansen commented 7 months ago

I think I have to defer to @v3op01 as the expert on this PR. I can't recall the original issue or intent of these code changes.

I more-or-less gave this OR a thumbs up 4 years ago, but take my input with a grain of salt. I never ran any tests with this branch myself.