Add additional tests when validating IRCs

ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations

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Add additional tests when validating IRCs #55

Open nateharms opened 4 years ago

nateharms commented 4 years ago

Currently the testing around validating IRCs is a bit lax (as seen in PR #52). We should make a test that reads an existing IRC calculation and validated (and / or invalidates it).