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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: Store metadata and net charges for each individual system in PES-averaged ARMC and ARMCPT #233

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Adds the capability to ParamMapping to store net charges and parameter metadata for multiple systems.

First in a series of PRs for fixing an issue with PES-averaged ARMC where the charges aren't properly conserved.

codecov[bot] commented 3 years ago

Codecov Report

Merging #233 (b17a7ad) into master (6ae3fa5) will increase coverage by 0.00%. The diff coverage is 96.36%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #233   +/-   ##
=======================================
  Coverage   76.63%   76.64%           
=======================================
  Files          64       64           
  Lines        6647     6666   +19     
  Branches     1163     1174   +11     
=======================================
+ Hits         5094     5109   +15     
- Misses       1249     1251    +2     
- Partials      304      306    +2
Impacted Files Coverage Δ
FOX/armc/param_mapping.py 82.98% <94.28%> (+0.16%) :arrow_up:
FOX/armc/sanitization.py 90.72% <100.00%> (-0.44%) :arrow_down:
FOX/io/hdf5_utils.py 80.17% <100.00%> (+0.11%) :arrow_up:
FOX/io/read_psf.py 81.88% <0.00%> (ø)

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