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This is VOTCA, which provides the two following subpackages:

• VOTCA-CSG, a library which provides tools to develop coarse-grained potentials from atomistic simulation data
• VOTCA-XTP, a library providing the DFT+GW-BSE method to calculate electronically excited states in single molecules, in molecular materials with quantum-classical embedding, as well as electron, hole, and exciton dynamics in atomistic MD-trajectories.

(see performance advice in Install Guide)

prefix=WHERE/TO/INSTALL/VOTCA
version=master # or 'stable' or 'v2021.2'
git clone -b ${version} https://github.com/votca/votca.git
cmake -B builddir -S votca -DBUILD_XTP=ON -DCMAKE_INSTALL_PREFIX=${prefix}
cmake --build builddir --parallel <number of cores>
cmake --build builddir --target install

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

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

You find the VOTCA-CTP repository here

Copyright 2009-2021 The VOTCA Development Team (http://www.votca.org)

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.