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[WIP] Changes needed to support execution via `alchemiscale-fah`

Open dotsdl opened this issue 2 years ago • 1 comments

Includes all functionality needed for initial support of alchemiscale-fah, developed here: https://github.com/openforcefield/alchemiscale-fah/pull/7

Also closes:

  • #107

dotsdl avatar Jan 04 '24 18:01 dotsdl

@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.

dotsdl avatar Apr 30 '24 15:04 dotsdl

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.

Files Patch % Lines
alchemiscale/compute/api.py 23.33% 23 Missing :warning:
alchemiscale/cli.py 0.00% 2 Missing :warning:
alchemiscale/compute/client.py 85.71% 2 Missing :warning:
alchemiscale/compute/service.py 90.00% 2 Missing :warning:
alchemiscale/storage/statestore.py 71.42% 2 Missing :warning:
alchemiscale/storage/cypher.py 50.00% 1 Missing :warning:
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     

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codecov-commenter avatar Jun 13 '24 15:06 codecov-commenter

Thanks so much @ianmkenney! I'm going to merge; any additional changes made to support alchemiscale-fah will come in subsequent PRs.

dotsdl avatar Jul 15 '24 06:07 dotsdl