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Properly set the cutoff distance in HTF nonbonded forces #675

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merged 7 commits into from
Jan 19, 2024

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IAlibay
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@IAlibay IAlibay commented Jan 1, 2024

Adds fix from choderalab/perses#1230 from @ijpulidos

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pep8speaks commented Jan 1, 2024

Hello @IAlibay! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 903:80: E501 line too long (80 > 79 characters)
Line 904:80: E501 line too long (80 > 79 characters)

Line 552:5: E128 continuation line under-indented for visual indent

Comment last updated at 2024-01-19 13:29:11 UTC

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codecov bot commented Jan 1, 2024

Codecov Report

Attention: 11 lines in your changes are missing coverage. Please review.

Comparison is base (181afab) 93.10% compared to head (27506b0) 91.37%.
Report is 2 commits behind head on main.

Files Patch % Lines
...tests/protocols/test_openmm_equil_rfe_protocols.py 78.43% 11 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #675      +/-   ##
==========================================
- Coverage   93.10%   91.37%   -1.74%     
==========================================
  Files         132      132              
  Lines        9109     9158      +49     
==========================================
- Hits         8481     8368     -113     
- Misses        628      790     +162     
Flag Coverage Δ
fast-tests 91.37% <85.13%> (?)
slow-tests ?

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@IAlibay IAlibay requested a review from hannahbaumann January 2, 2024 11:56
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IAlibay commented Jan 2, 2024

Will be pair reviewing with Hannah on Thursday.

@richardjgowers richardjgowers merged commit 45a6d28 into main Jan 19, 2024
7 of 9 checks passed
@richardjgowers richardjgowers deleted the cutoff-fix branch January 19, 2024 13:46
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4 participants