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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: Added the new `segment_dict` parameter to the `PSFContainer.generate_x()` functions #239

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

segment_dict should be a dictionary mapping segment names to individual ligands. This can result in dramatic speed ups for systems wherein each segment contains a large number of residues.

codecov[bot] commented 3 years ago

Codecov Report

Merging #239 (0b1cba8) into master (17f4f4b) will increase coverage by 0.11%. The diff coverage is 62.50%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #239      +/-   ##
==========================================
+ Coverage   76.71%   76.82%   +0.11%     
==========================================
  Files          64       64              
  Lines        6716     6780      +64     
  Branches     1183     1200      +17     
==========================================
+ Hits         5152     5209      +57     
- Misses       1255     1257       +2     
- Partials      309      314       +5
Impacted Files Coverage Δ
FOX/io/read_psf.py 79.53% <62.50%> (-2.88%) :arrow_down:
FOX/io/hdf5_utils.py 80.76% <0.00%> (+0.59%) :arrow_up:
FOX/armc/monte_carlo.py 80.09% <0.00%> (+1.38%) :arrow_up:
FOX/armc/package_manager.py 76.82% <0.00%> (+2.43%) :arrow_up:
FOX/functions/cp2k_utils.py 55.17% <0.00%> (+6.89%) :arrow_up:
FOX/logger.py 92.53% <0.00%> (+8.95%) :arrow_up:

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