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FAIR-Chem / fairchem

FAIR Chemistry's library of machine learning methods for chemistry
https://opencatalystproject.org/
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fixing issue with one reaction #712

Closed brookwander closed 4 months ago

brookwander commented 4 months ago

One entry in the reaction db was failing a check because its edge indices were not specified correctly. I have updated it in the reaction db. I have also made the random test deterministic with a seed. This is because the last entry in the dissociation db relies on an additional adsorbate that isn't in the oc-data adsorbate pickle file, so it will also trigger an error. The reaction is H2 -> H +H (H2 is missing). We also have a large number of reactions for the CO hydrogenation case study which rely on new adsorbates. I am not sure if we want to update the adsorbate db to include *H2 + the adsorbates for case study but for now this works. @mshuaibii -- any thoughts

codecov[bot] commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Files Coverage Δ
...chem/applications/cattsunami/databases/__init__.py 100.00% <ø> (ø)
mshuaibii commented 4 months ago

Lets merge this PR as is, but I agree that it would be good to add the new adsorbates and update the database file in a separate PR.