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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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MAINT: Reintroduce the ARMC .yaml dumper #154

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Closes https://github.com/nlesc-nano/auto-FOX/issues/155.

codecov[bot] commented 3 years ago

Codecov Report

Merging #154 (c3ea6b2) into master (f82b3b8) will increase coverage by 1.40%. The diff coverage is 78.67%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #154      +/-   ##
==========================================
+ Coverage   70.84%   72.24%   +1.40%     
==========================================
  Files          58       57       -1     
  Lines        5762     5797      +35     
  Branches      949      964      +15     
==========================================
+ Hits         4082     4188     +106     
+ Misses       1455     1382      -73     
- Partials      225      227       +2
Impacted Files Coverage Δ
FOX/entry_points.py 0.00% <0.00%> (ø)
FOX/armc/monte_carlo.py 80.74% <72.22%> (+2.54%) :arrow_up:
FOX/armc/phi_updater.py 87.12% <80.00%> (-2.03%) :arrow_down:
FOX/armc/package_manager.py 67.57% <83.33%> (+6.22%) :arrow_up:
FOX/armc/armc.py 72.89% <85.36%> (+4.28%) :arrow_up:
FOX/armc/param_mapping.py 87.22% <89.18%> (+4.94%) :arrow_up:
FOX/io/read_psf.py 80.41% <0.00%> (ø)
FOX/armc/sanitization.py 91.68% <0.00%> (+1.66%) :arrow_up:
... and 1 more

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