Update QCSubmit for removal of ChemicalEnvironment class in OFFTK >0.14.1

openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal

https://openff-qcsubmit.readthedocs.io/en/latest/index.html

MIT License

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Update QCSubmit for removal of ChemicalEnvironment class in OFFTK >0.14.1 #231

Closed ntBre closed 1 year ago

ntBre commented 1 year ago

Description

openff-toolkit 0.14.1 removed the deprecated ChemicalEnvironment class and its associated module. We only used this in one place (plus a re-export of an exception type). This PR cleans up that one call site as suggested by @j-wags.

Questions

[ ] Do we want to keep check_environments at all?

Status

[ ] Ready to go

codecov[bot] commented 1 year ago

Codecov Report

Merging #231 (2461c47) into main (1538216) will decrease coverage by 0.01%. Report is 1 commits behind head on main. The diff coverage is 100.00%.

Additional details and impacted files

ntBre commented 1 year ago

Alright, I added a test showing the ValueError (mis)behavior we discussed and then made another check against the exception string to ignore the no toolkit case. I don't really think adding more conditions to the except is a good idea, but is there anything else to do? Does this change just need to wait on Matt's PR and for it to make its way into a toolkit release?

j-wags commented 1 year ago

CI error seems to just be a timeout, I'll roll the dice and merge the current state.