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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: Allow users to pass custom error functions #249

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Closes https://github.com/nlesc-nano/auto-FOX/issues/248.

Adds the new pes.<block>.err_func keyword, allowing one to specify custom error functions

Example

pes:
    rdf:
        func: FOX.MultiMolecule.init_rdf
        err_func: FOX.armc.default_error_func
    adf:
        func: FOX.MultiMolecule.init_adf
        err_func: FOX.armc.mse_normalized_weighted
codecov[bot] commented 2 years ago

Codecov Report

Merging #249 (6280c86) into master (00fec14) will decrease coverage by 0.10%. The diff coverage is 61.90%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #249      +/-   ##
==========================================
- Coverage   75.78%   75.67%   -0.11%     
==========================================
  Files          64       65       +1     
  Lines        6879     6910      +31     
  Branches     1232     1236       +4     
==========================================
+ Hits         5213     5229      +16     
- Misses       1341     1352      +11     
- Partials      325      329       +4
Impacted Files Coverage Δ
FOX/armc/armc.py 85.24% <50.00%> (-0.36%) :arrow_down:
FOX/armc/err_funcs.py 56.66% <56.66%> (ø)
FOX/armc/schemas.py 93.68% <75.00%> (+0.55%) :arrow_up:
FOX/armc/monte_carlo.py 77.72% <80.00%> (-0.98%) :arrow_down:
FOX/armc/__init__.py 100.00% <100.00%> (ø)

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