openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

https://docs.openforcefield.org/projects/evaluator

MIT License

55 stars 18 forks source link

Access ThermoML from single archive #400

Closed mattwthompson closed 2 years ago

mattwthompson commented 3 years ago

A naive stab at fixing #396 - everything passes without skips, though I suspect I'm not finding the right tests, something was cached locally, and/or I'm missing something more obvious.

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert when merging a4923ff37ca15c5675d495511ab1ee382b17de50 into ad38fa8d28f0957d3df73488a5405e3559f77d24 - view on LGTM.com

new alerts:

1 for Unused local variable

codecov[bot] commented 3 years ago

Codecov Report

Merging #400 (250c4ce) into master (ad38fa8) will not change coverage. The diff coverage is 66.66%.

ocmadin commented 3 years ago

I think another (lower priority issue) is that our link will periodically break if they upload new dated tarballs (e.g. ThermoMLv2021-09-30.tgz and remove the old ones. Not sure the best way to avoid that but most likely would involve @mrshirts coordinating with NIST people.

SimonBoothroyd commented 2 years ago

Superseded by #402