search

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
9 stars 8 forks source link

ENH: Added the new `pes.block.ref` keyword #190

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Allow users to use PES-descriptor-constructors using the entire based on the complete qmflows.Result object, rather than the FOX.MultiMolecule instance extracted therefrom.

Closes https://github.com/nlesc-nano/auto-FOX/issues/188.

codecov[bot] commented 3 years ago

Codecov Report

Merging #190 (611583d) into master (2219ef5) will increase coverage by 0.02%. The diff coverage is 85.71%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #190      +/-   ##
==========================================
+ Coverage   75.63%   75.65%   +0.02%     
==========================================
  Files          55       55              
  Lines        5738     5784      +46     
  Branches      967      975       +8     
==========================================
+ Hits         4340     4376      +36     
- Misses       1155     1163       +8     
- Partials      243      245       +2
Impacted Files Coverage Δ
FOX/armc/armc.py 87.60% <50.00%> (-0.74%) :arrow_down:
FOX/armc/package_manager.py 72.97% <77.77%> (+0.12%) :arrow_up:
FOX/armc/monte_carlo.py 80.56% <84.74%> (-0.79%) :arrow_down:
FOX/armc/sanitization.py 91.83% <100.00%> (+0.06%) :arrow_up:
FOX/armc/schemas.py 98.91% <100.00%> (+0.01%) :arrow_up:
FOX/io/hdf5_utils.py 80.37% <100.00%> (+0.24%) :arrow_up:
FOX/testing_utils.py 72.29% <100.00%> (ø)

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 2219ef5...611583d. Read the comment docs.