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ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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Incrementing the cclib version #89

Closed alongd closed 3 years ago

alongd commented 3 years ago

Bumped up the version of cclib in environment.yml

See issue #88

rwest commented 3 years ago

Thanks Alon. @SevyHarris if you have started trying to run AutoTST, could you review this PR?

sevyharris commented 3 years ago

I installed this environment and exercised the cclib.io code using base_test.py and statmech_test.py and it passed. Also, the example Jupyter notebook still works (at least the parts I was able to get working before updating the environment). Looks good to me!

rwest commented 3 years ago

Thanks Alon! (and Sevy)