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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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BUG: Fix only settings not being properly updated for PES-averaged ARMC #273

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

cc @RobertaPascazio

With PES-averaged ARMC only the parameters of the first job would previously be updated.

codecov[bot] commented 2 years ago

Codecov Report

Merging #273 (83f15a3) into master (f7b2ed0) will increase coverage by 0.04%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #273      +/-   ##
==========================================
+ Coverage   75.25%   75.29%   +0.04%     
==========================================
  Files          66       66              
  Lines        7092     7092              
  Branches     1358     1358              
==========================================
+ Hits         5337     5340       +3     
+ Misses       1414     1413       -1     
+ Partials      341      339       -2
Impacted Files Coverage Δ
FOX/armc/armc.py 85.30% <100.00%> (ø)
FOX/armc/armc_pt.py 87.60% <100.00%> (ø)
FOX/io/read_psf.py 80.11% <0.00%> (ø)
FOX/armc/monte_carlo.py 79.09% <0.00%> (+1.36%) :arrow_up:

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