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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: Add support for the `param_metadata` dataset to `from_hdf5` #159

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Ensure that the (relatively) new param_metadata dataset can be parsed by FOX.from_hdf5().

codecov[bot] commented 3 years ago

Codecov Report

Merging #159 (82ad565) into master (49de958) will decrease coverage by 0.34%. The diff coverage is 65.21%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #159      +/-   ##
==========================================
- Coverage   70.23%   69.88%   -0.35%     
==========================================
  Files          58       58              
  Lines        5677     5691      +14     
  Branches      945      947       +2     
==========================================
- Hits         3987     3977      -10     
- Misses       1467     1486      +19     
- Partials      223      228       +5
Impacted Files Coverage Δ
FOX/io/hdf5_utils.py 73.78% <65.21%> (-1.72%) :arrow_down:
FOX/functions/charge_utils.py 80.83% <0.00%> (-7.50%) :arrow_down:
FOX/armc/armc.py 67.02% <0.00%> (-1.60%) :arrow_down:
FOX/armc/monte_carlo.py 76.92% <0.00%> (-1.29%) :arrow_down:
FOX/armc/param_mapping.py 81.03% <0.00%> (-0.87%) :arrow_down:

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