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 option the specify additional weights for system- & descriptor-specific ARMC sub-errors #289

Closed BvB93 closed 1 year ago

BvB93 commented 1 year ago

Adds the ability to specify additional (scalar) weights for ARMC errors via the new pes.<descriptor-name>.weight option. The option expects a list of weights, one for every to-be optimized system.

Examples

pes:
    rdf:
        weight: [1, 2, 2.5]
        func: FOX.MultiMolecule.init_rdf

job:
    molecule:
        - /path/to/md_acetate.xyz
        - /path/to/md_phosphate.xyz
        - /path/to/md_sulfate.xyz
codecov[bot] commented 1 year ago

Codecov Report

Merging #289 (9725c54) into master (0f6bd38) will increase coverage by 0.03%. The diff coverage is 85.71%.

@@            Coverage Diff             @@
##           master     #289      +/-   ##
==========================================
+ Coverage   71.24%   71.27%   +0.03%     
==========================================
  Files          66       66              
  Lines        7299     7314      +15     
  Branches     1542     1546       +4     
==========================================
+ Hits         5200     5213      +13     
- Misses       1771     1772       +1     
- Partials      328      329       +1     
Impacted Files Coverage Δ
FOX/armc/armc.py 85.71% <50.00%> (+0.05%) :arrow_up:
FOX/armc/sanitization.py 88.83% <66.66%> (-0.33%) :arrow_down:
FOX/armc/armc_pt.py 87.90% <100.00%> (+0.29%) :arrow_up:
FOX/armc/monte_carlo.py 79.37% <100.00%> (+0.28%) :arrow_up:
FOX/armc/schemas.py 93.75% <100.00%> (+0.06%) :arrow_up: