-
Notifications
You must be signed in to change notification settings - Fork 69
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Refactor and small updates to OpenMM and OpenFF task documents #1087
Conversation
… dependencies and allow installation from conda-forge.
nice, thanks @orionarcher just to confirm this one will get your downstream work in atomate2 moving? |
…related dependencies and allow installation from conda-forge.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1087 +/- ##
==========================================
- Coverage 90.03% 89.98% -0.05%
==========================================
Files 147 147
Lines 13460 13483 +23
==========================================
+ Hits 12119 12133 +14
- Misses 1341 1350 +9 ☔ View full report in Codecov by Sentry. |
Yep, just tested this with the atomate2 code and it's all working locally. |
Remove SolvationDoc and updated documentation of CalculationsDoc Fix dependencies in setup.py Remove warnings
any further changes you want in @orionarcher? |
@tschaume, some updates to reqs files were needed to get this through, namely a pin on But it does seem like dgl does not have a ubuntu-compatible version >2.1 on pypi (failed actions here: failed run so a re-run of the deps upgrade will be needed I think after this is in |
@tsmathis ok, thanks for the heads-up! I can rerun the dependencies and take a closer look after this is merged. |
Scratch that, found some weird interactions with jobflow-remote that I am working on debugging. |
All good, either ping us here or on slack when you're ready |
# Conflicts: # emmet-core/requirements/deployment.txt
@tsmathis, fixed. This should be good to merge when tests pass. |
👍 |
This PR implements changes to the core OpenMM and OpenFF task docs to support changes to the
atomate2
workflows downstream. It is intended to split off the functionality changes inemmet-core
implemented in PR #1010, which was becoming too large and burdensome.I cleaned up the commit history so that it's easier to inspect. @tsmathis.