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github.com/CompPhysVienna/n2p2 @v2.3.0

repository ↗ · DeepWiki ↗ · release v2.3.0 ↗ · + Follow

1,325 symbols 3,330 edges 197 files 67 documented · 5% ● updated 16mo agov2.3.0 · 2024-11-22★ 24667 open issues

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⨍ Functions 1,062◇ Types & classes 263

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README

n2p2 - A neural network potential package

This repository provides ready-to-use software for high-dimensional neural network potentials in computational physics and chemistry.

Documentation

This package uses automatic documentation generation via Sphinx, Breathe and doxygen. An online version of the documentation which is automatically updated with the master branch of the repository can be found here.

Authors

See AUTHORS.rst for a list of contributions.

License

This software is licensed under the GNU General Public License version 3 or any later version (GPL-3.0-or-later).

Core symbols most depended-on inside this repo

strpr

called by 828

src/libnnp/utility.cpp

size

called by 428

src/libnnp/ElementMap.h

fdf

called by 104

src/libnnp/CoreFunction.h

src/libnnp/SymFncStatistics.cpp

keywordExists

called by 66

src/libnnp/Settings.cpp

split

called by 52

src/libnnp/utility.cpp

Shape

Method 984

Class 247

Function 78

Enum 16

Languages

C++77%

Python23%

Modules by API surface

test/python/test_Vec3D.py85 symbols

test/python/test_Atom.py64 symbols

test/python/test_Neighbor.py55 symbols

src/libnnptrain/Training.cpp49 symbols

src/libnnp/Mode.cpp44 symbols

test/python/test_ElementMap.py28 symbols

src/libnnp/NeuralNetwork.cpp27 symbols

test/python/test_CutoffFunction.py26 symbols

src/libnnp/SymFnc.h25 symbols

src/libnnp/Structure.cpp24 symbols

test/python/test_Settings.py23 symbols

src/libnnp/CoreFunction.h23 symbols

For agents

$ claude mcp add n2p2 \
  -- python -m otcore.mcp_server <graph>

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