add support for one repeat per json #1076
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Additional details and impacted files@@ Coverage Diff @@
## main #1076 +/- ##
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- Coverage 94.62% 92.91% -1.71%
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Files 136 137 +1
Lines 10087 10112 +25
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- Hits 9545 9396 -149
- Misses 542 716 +174
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@atravitz based on our conversation yesterday - I won't review this since it's in draft but do let me know if you want a review. |
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IAlibay
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We need to expand the help message for that new flag - so that it's clearer to someone why they might want to modify this value.
Associated with this, we probably would want a cookbook or a tutorial demonstrating this new approach? (separate issue though)
openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py
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Overall lgtm, but a couple things documentation wise.
@hannahbaumann @jthorton could you have a look here and make sure you're happy with the user facing docs?
openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py
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Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
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No API break detected ✅ |
Resolves #1071
The intention is to change the default behavior to be
--n-protocol-repeats=1in v2.0, and for now this change allows for users to control this parameter via a CLI flag.Checklist
newsentryDevelopers certificate of origin