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Add lomap network generator #1082

Merged
merged 8 commits into from
Jan 31, 2025
Merged

Add lomap network generator #1082

merged 8 commits into from
Jan 31, 2025

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atravitz
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@atravitz atravitz commented Jan 17, 2025

closes #1070

blocked by OpenFreeEnergy/Lomap#62, need to release a minor version of lomap and pin openfe to that version as a minimum.

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@atravitz atravitz self-assigned this Jan 17, 2025
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codecov bot commented Jan 17, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 91.84%. Comparing base (1c2d40d) to head (9203f60).
Report is 3 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1082      +/-   ##
==========================================
+ Coverage   90.75%   91.84%   +1.08%     
==========================================
  Files         142      142              
  Lines       10528    10527       -1     
==========================================
+ Hits         9555     9668     +113     
+ Misses        973      859     -114     
Flag Coverage Δ
fast-tests 91.84% <100.00%> (+1.08%) ⬆️

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@atravitz atravitz marked this pull request as ready for review January 31, 2025 00:16
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@IAlibay IAlibay left a comment

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This seems find to me thanks!

More tests / logging would be great, but I don't think we have to do them here (or that they should hold off the release).

@atravitz atravitz added this to the v1.3.0 milestone Jan 31, 2025
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No API break detected ✅

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Thanks @IAlibay - I just switched from the eg5 dataset to cdk8 to avoid openeye issues.

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IAlibay commented Jan 31, 2025

Thanks @IAlibay - I just switched from the eg5 dataset to cdk8 to avoid openeye issues.

Could you possibly open up an issue about the openeye issues? I'm not sure we have any and it feels like we circle around them a lot recently.

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Thanks @IAlibay - I just switched from the eg5 dataset to cdk8 to avoid openeye issues.

Could you possibly open up an issue about the openeye issues? I'm not sure we have any and it feels like we circle around them a lot recently.

#489 I think this is the relevant issue.

@atravitz atravitz merged commit 5b2b633 into main Jan 31, 2025
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@atravitz atravitz deleted the add_lomap_network_generator branch January 31, 2025 20:23
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IAlibay commented Jan 31, 2025

Thanks @IAlibay - I just switched from the eg5 dataset to cdk8 to avoid openeye issues.

Could you possibly open up an issue about the openeye issues? I'm not sure we have any and it feels like we circle around them a lot recently.

#489 I think this is the relevant issue.

This shouldn't be happening by default - unless we're using NAGL for charge generation.

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add support for Lomap network generation
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