More unittests - Githubissues

ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations

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More unittests #22

Closed skrsna closed 5 years ago

skrsna commented 5 years ago

Gaussian
Updated travis config with hotbit installation (not working for now)

nateharms commented 5 years ago

This PR has unittests for the following files:

calculator/gaussian.py [New]
reaction.py [New]
species.py [New]
geometry.py

It looks like the only errors we're running into are related to Hotbit. We could just try removing that from the test environment and use one of ASE's FF calculators for testing of conformer generation. If you pull out the Hotbit stuff in the travis file, I'm willing to merge this in.

nateharms commented 5 years ago

Also, I added a few comments

nateharms commented 5 years ago

ToDo so far:

[ ] data/update.py
[ ] conformer/utilities.py
[ ] conformer/systematic.py
[x] calculator/statmech.py