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update to use openfe_analysis 0.2.0+ #656

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merged 1 commit into from
Nov 23, 2023
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@richardjgowers richardjgowers commented Nov 23, 2023

this change makes the structural analysis create a file "openfe_analysis.json"

this fixes a previous issue where duecredit output would "contaminate" the stdout, making the previous piping of stdout not viable.

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this change makes the structural analysis create a file "openfe_analysis.json"

this fixes a previous issue where duecredit output would "contaminate" the stdout, making the previous piping of stdout not viable.
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codecov bot commented Nov 23, 2023

Codecov Report

Attention: 2 lines in your changes are missing coverage. Please review.

Comparison is base (c45f85a) 90.97% compared to head (86a7ebb) 90.96%.
Report is 3 commits behind head on main.

Files Patch % Lines
openfe/protocols/openmm_rfe/equil_rfe_methods.py 50.00% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #656      +/-   ##
==========================================
- Coverage   90.97%   90.96%   -0.01%     
==========================================
  Files         127      127              
  Lines        8675     8677       +2     
==========================================
+ Hits         7892     7893       +1     
- Misses        783      784       +1     
Flag Coverage Δ
fast-tests 90.96% <66.66%> (-0.01%) ⬇️

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@IAlibay IAlibay left a comment

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I'm not fully aware of the upstream changes, but on this end the changes seem reasonable.

@IAlibay IAlibay merged commit 5ddaad2 into main Nov 23, 2023
7 of 9 checks passed
@IAlibay IAlibay deleted the analysis_stdout_mash_fix branch November 23, 2023 18:32
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2 participants