openmm / pdbfixer

PDBFixer fixes problems in PDB files
Other
453 stars 114 forks source link

Revamp PDBFixer testing #225

Closed swails closed 2 years ago

swails commented 2 years ago
swails commented 2 years ago

I hadn't seen #222

This actually adds some testing, or it should at least.

jchodera commented 2 years ago

Also fixes #224.

We should still likely convert to using the MolSSI cookiecutter at some point down the road!

swails commented 2 years ago

Tests now pass: https://github.com/swails/pdbfixer/runs/3468227261?check_suite_focus=true

I'll clean up the branch trigger names and this should be good to merge. Then I'll proceed to the cleanups I need.

swails commented 2 years ago

@peastman this is ready to merge, and results in passed tests on Python 3.7 - Python 3.9

peastman commented 2 years ago

That looks excellent. Thank you!