[WIP] Changes needed to support execution via `alchemiscale-fah`
Includes all functionality needed for initial support of alchemiscale-fah, developed here: https://github.com/openforcefield/alchemiscale-fah/pull/7
Also closes:
- #107
@ianmkenney can I get a review on this one? I'll keep it [WIP] for now as we finish things out over on https://github.com/openforcefield/alchemiscale-fah/pull/7, but getting a review sooner than later here will help us address clear gaps.
Codecov Report
Attention: Patch coverage is 66.66667% with 32 lines in your changes missing coverage. Please review.
Project coverage is 80.23%. Comparing base (
8d1feb3) to head (2763efc). Report is 37 commits behind head on main.
Additional details and impacted files
@@ Coverage Diff @@
## main #218 +/- ##
==========================================
- Coverage 81.63% 80.23% -1.40%
==========================================
Files 26 27 +1
Lines 3371 3451 +80
==========================================
+ Hits 2752 2769 +17
- Misses 619 682 +63
:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.
Thanks so much @ianmkenney! I'm going to merge; any additional changes made to support alchemiscale-fah will come in subsequent PRs.