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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: Export more parameters to the .hdf5 file #152

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Closes https://github.com/nlesc-nano/auto-FOX/issues/149.

Adds a new param_metadata structured dataset that Includes the likes of:

codecov[bot] commented 3 years ago

Codecov Report

Merging #152 (f79cc38) into master (e9918cb) will increase coverage by 0.19%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #152      +/-   ##
==========================================
+ Coverage   70.05%   70.24%   +0.19%     
==========================================
  Files          58       58              
  Lines        5610     5647      +37     
  Branches      927      935       +8     
==========================================
+ Hits         3930     3967      +37     
  Misses       1461     1461              
  Partials      219      219
Impacted Files Coverage Δ
FOX/armc/param_mapping.py 82.53% <100.00%> (+1.40%) :arrow_up:
FOX/armc/sanitization.py 88.58% <100.00%> (+0.28%) :arrow_up:
FOX/io/hdf5_utils.py 75.49% <100.00%> (+1.22%) :arrow_up:

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