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README.rst

Codacy Badge CI Docker DOI

This is VOTCA's next generation build system for CSG and XTP. It allows you to easily install:

  • VOTCA-CSG, a library which provides tools to develop coarse-grained potentials from atomistic simulation data
  • VOTCA-XTP, a library designed to determine electronic properties of organic materials from atomistic MD-trajectories.

Usage:

prefix=WHERE/TO/INSTALL/VOTCA
version=master # or 'stable' or 'v2021'
git clone -b ${version} --recursive https://github.com/votca/votca.git
cmake -B builddir -DBUILD_XTP=ON -DCMAKE_INSTALL_PREFIX=${prefix} votca
cmake --build builddir --parallel <number of cores>
cmake --build builddir --target install

Using this code via docker:

docker pull votca/votca
docker run -it votca/votca /bin/bash

For further details see:

  1. Installation
  2. Further Information
  3. Developers Guide
  4. VOTCA_LANGUAGE_GUIDE
  5. Code of Conduct

You find the VOTCA-CTP repository here