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CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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Enhanced nnp-scaling neighbor statistics #105

Closed singraber closed 2 years ago

singraber commented 3 years ago

Creates additional neighbors.out file with per-structure neighbor statistics. Simplifies search for problematic configurations in input.data

codecov-commenter commented 2 years ago

Codecov Report

Merging #105 (c425f01) into master (88f0b57) will increase coverage by 0.07%. The diff coverage is 98.46%.

@@            Coverage Diff             @@
##           master     #105      +/-   ##
==========================================
+ Coverage   74.45%   74.52%   +0.07%     
==========================================
  Files         102      102              
  Lines       13611    13651      +40     
==========================================
+ Hits        10134    10174      +40     
  Misses       3477     3477
Flag Coverage Δ
cpp 74.57% <98.46%> (+0.07%) :arrow_up:
python 72.69% <ø> (ø)

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Impacted Files Coverage Δ
src/libnnptrain/Dataset.cpp 68.04% <98.46%> (+1.30%) :arrow_up:

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