CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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4G-HDNNP Training #107

Open singraber opened 3 years ago

singraber commented 3 years ago

Implements the training for 4G-HDNNPs (https://arxiv.org/abs/2009.06484)

codecov-commenter commented 3 years ago

Codecov Report

Merging #107 (9f320e1) into master (539576b) will increase coverage by 0.88%. The diff coverage is n/a.

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@@            Coverage Diff             @@
##           master     #107      +/-   ##
==========================================
+ Coverage   74.95%   75.83%   +0.88%     
==========================================
  Files         103      121      +18     
  Lines       13985    16015    +2030     
==========================================
+ Hits        10482    12145    +1663     
- Misses       3503     3870     +367     
Flag Coverage Δ
cpp 75.92% <ø> (+0.91%) :arrow_up:
python 71.42% <ø> (-1.27%) :arrow_down:

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Impacted Files Coverage Δ
src/application/nnp-dataset.cpp 95.98% <ø> (-0.07%) :arrow_down:
src/application/nnp-norm.cpp 97.83% <ø> (+0.17%) :arrow_up:
src/application/nnp-norm2.cpp 0.00% <ø> (ø)
src/application/nnp-predict.cpp 94.76% <ø> (+0.28%) :arrow_up:
src/application/nnp-scaling.cpp 96.42% <ø> (+0.04%) :arrow_up:
src/application/nnp-train.cpp 100.00% <ø> (+5.26%) :arrow_up:
src/libnnp/Atom.cpp 56.65% <ø> (+9.01%) :arrow_up:
src/libnnp/CoreFunction.cpp 79.66% <ø> (-16.64%) :arrow_down:
src/libnnp/CoreFunction.h 98.75% <ø> (-1.25%) :arrow_down:
src/libnnp/Element.cpp 81.85% <ø> (+2.44%) :arrow_up:
... and 32 more

... and 57 files with indirect coverage changes

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