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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 the `sum_error` keyword to the `get_best` recipe #209

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Examples

import pandas as pd
from FOX.recipes import get_best

hdf5_file: str = ...
df: pd.DataFrame = get_best(hdf5_file, "rdf", i=0, sum_error=["rdf.0"])
codecov[bot] commented 3 years ago

Codecov Report

Merging #209 (43238ce) into master (e7f1118) will decrease coverage by 0.02%. The diff coverage is 66.66%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #209      +/-   ##
==========================================
- Coverage   76.08%   76.06%   -0.03%     
==========================================
  Files          60       60              
  Lines        6221     6224       +3     
  Branches     1047     1048       +1     
==========================================
+ Hits         4733     4734       +1     
- Misses       1222     1223       +1     
- Partials      266      267       +1
Impacted Files Coverage Δ
FOX/recipes/param.py 72.44% <66.66%> (-1.24%) :arrow_down:

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