Q-Chem NBO and misc updates#716
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Zhuoying merged 28 commits intohackingmaterials:mainfrom Jun 2, 2022
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# Conflicts: # atomate/qchem/drones.py
# Conflicts: # atomate/qchem/drones.py # atomate/qchem/firetasks/run_calc.py # atomate/qchem/firetasks/tests/test_run_calc.py # atomate/qchem/fireworks/core.py # requirements.txt
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@samblau Thanks for the update. It seems you are revisiting this PR. |
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@Zhuoying, assuming tests pass on my last commit, this should be good to merge |
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Summary
Should be good to go!