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feat: add abfe gathering support first draft
First pass at adding an MVP for supporting abfe results gathering, based on https://docs.openfree.energy/en/latest/tutorials/abfe_analysis_tutorial.html
Note that this is targeting feat/cli-gather-improvements, not main, and so will get a lot of code polish after this initial PR.
Checklist
- [ ] Added a
newsentry (I'll add a news entry once this is more polished)
Developers certificate of origin
- [x] I certify that this contribution is covered by the MIT License here and the Developer Certificate of Origin at https://developercertificate.org/.
Codecov Report
:x: Patch coverage is 87.20000% with 16 lines in your changes missing coverage. Please review.
:warning: Please upload report for BASE (feat/cli-gather-improvements@dfee883). Learn more about missing BASE report.
| Files with missing lines | Patch % | Lines |
|---|---|---|
| openfecli/commands/gather_abfe.py | 85.04% | 16 Missing :warning: |
Additional details and impacted files
@@ Coverage Diff @@
## feat/cli-gather-improvements #1686 +/- ##
===============================================================
Coverage ? 92.94%
===============================================================
Files ? 187
Lines ? 16313
Branches ? 0
===============================================================
Hits ? 15162
Misses ? 1151
Partials ? 0
| Flag | Coverage Δ | |
|---|---|---|
| fast-tests | 92.94% <87.20%> (?) |
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