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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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ENH: Added the new ARMC `job.lattice` option #226

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

job.lattice allows one to specify one or more CP2K .cell files for the purpose of performing calculations on periodic systems.

codecov[bot] commented 3 years ago

Codecov Report

Merging #226 (ef30d1c) into master (4b5fc98) will decrease coverage by 1.22%. The diff coverage is 31.11%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #226      +/-   ##
==========================================
- Coverage   76.85%   75.63%   -1.23%     
==========================================
  Files          63       63              
  Lines        6564     6603      +39     
  Branches     1141     1154      +13     
==========================================
- Hits         5045     4994      -51     
- Misses       1226     1308      +82     
- Partials      293      301       +8
Impacted Files Coverage Δ
FOX/armc/monte_carlo.py 75.00% <0.00%> (-6.34%) :arrow_down:
FOX/armc/sanitization.py 90.27% <0.00%> (-1.14%) :arrow_down:
FOX/armc/schemas.py 93.13% <40.00%> (-5.79%) :arrow_down:
FOX/armc/armc.py 85.60% <41.66%> (-2.01%) :arrow_down:
FOX/armc/armc_pt.py 78.33% <100.00%> (-9.17%) :arrow_down:
FOX/entry_points.py 23.80% <0.00%> (-23.81%) :arrow_down:
FOX/logger.py 73.13% <0.00%> (-10.45%) :arrow_down:
FOX/armc/package_manager.py 65.85% <0.00%> (-8.54%) :arrow_down:
... and 3 more

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