ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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AutoTST Updates #92

Open calvinp0 opened 1 year ago

calvinp0 commented 1 year ago

AutoTST is not being maintained frequently and thus runs into environment issues due to package updates etc.

This PR intends to rebuild the environment file and locking all versions of the packages in order to reduce chance of a failing environment. Additionally, updated imports with a more definitive naming convention. Lastly, I have created a common.py file which will have AUTOTST_PATH

I have also added a CI to this PR so that we can continue to ensure that AutoTST remains operational.