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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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BUG: Fixed an issue wherein init_power_spectrum could raise when the atom subset is specified #245

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

In addition, this PR exposes the timestep keyword to MultiMolecule.get_vacf() and MultiMolecule.init_power_spectrum().

codecov[bot] commented 3 years ago

Codecov Report

Merging #245 (168642a) into master (cfd5e50) will increase coverage by 0.06%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #245      +/-   ##
==========================================
+ Coverage   75.90%   75.97%   +0.06%     
==========================================
  Files          64       64              
  Lines        6832     6843      +11     
  Branches     1221     1223       +2     
==========================================
+ Hits         5186     5199      +13     
+ Misses       1326     1321       -5     
- Partials      320      323       +3
Impacted Files Coverage Δ
FOX/classes/multi_mol.py 72.53% <100.00%> (+0.62%) :arrow_up:
FOX/io/read_psf.py 79.53% <0.00%> (ø)

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