[BE] lint/test/docs on PR and push to main

FAIR-Chem / fairchem

FAIR Chemistry's library of machine learning methods for chemistry

https://opencatalystproject.org/

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[BE] lint/test/docs on PR and push to main #742

Closed lbluque closed 6 days ago

lbluque commented 3 weeks ago

Added a push event trigger to run tests on the main branch.
Added event PR event trigger for lint workflow (this double runs linting, but allows running it on PRs from outside forks).
Docs building (without deployment) is triggered once a PR review is submitted - this prevents merging PR that break docs.
Docs building + deployment is triggered when a new release is published.
Docs are now all fixed (thanks @zulissimeta!).

codecov[bot] commented 3 weeks ago

Codecov Report

Attention: Patch coverage is 55.17241% with 13 lines in your changes missing coverage. Please review.

Files	Coverage Δ
src/fairchem/core/trainers/ocp_trainer.py	`66.31% <ø> (ø)`
src/fairchem/core/common/relaxation/ase_utils.py	`62.76% <0.00%> (ø)`
...m/core/common/relaxation/optimizers/lbfgs_torch.py	`15.75% <0.00%> (ø)`
src/fairchem/core/trainers/base_trainer.py	`85.46% <61.53%> (-1.00%)`	:arrow_down:

... and 3 files with indirect coverage changes

zulissimeta commented 3 weeks ago

The docs will build on main with this, but the build always succeed even if some of the notebooks fail. I'm looking to see whether there's an easy flag to make the build fail if any notebooks fail so that it's obvious when there's a doc problem.