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|Codacy Badge| |CI| |Docker| |FreeBSD| |DOI| |JOSS|
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.
Basic installation
##################
(see performance advice in `Install Guide <share/sphinx/INSTALL.rst>`__)
::
prefix=WHERE/TO/INSTALL/VOTCA
version=master # or 'v2025.1'
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>
ctest --test-dir builddir # to test build
cmake --build builddir --target install
Using this code via docker
##########################
::
docker pull votca/votca
docker run -it votca/votca /bin/bash
More detailed information:
##########################
1. `Installation <share/sphinx/INSTALL.rst>`__
2. `Further Information <http://www.votca.org>`__
3. `Developers Guide <share/sphinx/DEVELOPERS_GUIDE.rst>`__
4. `VOTCA\_LANGUAGE\_GUIDE <share/sphinx/VOTCA_LANGUAGE_GUIDE.rst>`__
5. `Code of Conduct <share/sphinx/CODE_OF_CONDUCT.rst>`__
You find the VOTCA-CTP repository
`here <https://gitlab.mpcdf.mpg.de/votca/votca>`__
.. |Codacy Badge| image:: https://app.codacy.com/project/badge/Grade/b5567bfcf2c8411a8057c47fa7126781
:target: https://www.codacy.com/gh/votca/votca?utm_source=github.com&utm_medium=referral&utm_content=votca/votca&utm_campaign=Badge_Grade
.. |CI| image:: https://github.com/votca/votca/actions/workflows/continuous-integration-workflow.yml/badge.svg?branch=master
:target: https://github.com/votca/votca/actions?query=workflow%3ACI+branch%3Amaster
.. |Docker| image:: https://github.com/votca/votca/actions/workflows/docker-build.yml/badge.svg?branch=master
:target: https://github.com/votca/votca/actions?query=workflow%3ADocker+branch%3Amaster
.. |FreeBSD| image:: https://github.com/votca/votca/actions/workflows/freebsd.yml/badge.svg?branch=master
:target: https://github.com/votca/votca/actions?query=workflow%3AFreeBSD+branch%3Amaster
.. |DOI| image:: https://zenodo.org/badge/75022030.svg
:target: https://zenodo.org/badge/latestdoi/75022030
.. |JOSS| image:: https://joss.theoj.org/papers/10.21105/joss.06864/status.svg
:target: https://doi.org/10.21105/joss.06864
License:
########
Copyright 2009-2023 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.
|
