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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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BUG: Fix the param columns being incorrectly written to the .hdf5 file #266

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

cc @RobertaPascazio

Note that this will change the output of FOX.from_hdf5(filename, datasets="param"), as the latter will now return a list of dataframes.

codecov[bot] commented 2 years ago

Codecov Report

Merging #266 (fa92490) into master (933242f) will decrease coverage by 0.01%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #266      +/-   ##
==========================================
- Coverage   75.26%   75.24%   -0.02%     
==========================================
  Files          66       66              
  Lines        7054     7058       +4     
  Branches     1355     1356       +1     
==========================================
+ Hits         5309     5311       +2     
  Misses       1408     1408              
- Partials      337      339       +2
Impacted Files Coverage Δ
FOX/io/hdf5_utils.py 80.52% <100.00%> (+0.11%) :arrow_up:
FOX/testing_utils.py 71.33% <100.00%> (-0.97%) :arrow_down:
FOX/io/read_psf.py 80.11% <0.00%> (ø)

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