VOTCA

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter - Published in JOSS (2024)

Keywords

charge-transport coarse-grained-molecular-dynamics coarse-graining excited-states gromacs gw-bse molecular-dynamics multiscale-simulation votca

Keywords from Contributors

mpi finite-element-method mathematics

Last synced: 6 months ago · JSON representation ·

Repository

The source of the votca-csg and xtp packages

Basic Info

Host: GitHub
Owner: votca
License: apache-2.0
Language: C++
Default Branch: master
Homepage: https://www.votca.org
Size: 124 MB

Statistics

Stars: 52
Watchers: 8
Forks: 30
Open Issues: 81
Releases: 24

Topics

charge-transport coarse-grained-molecular-dynamics coarse-graining excited-states gromacs gw-bse molecular-dynamics multiscale-simulation votca

Created about 9 years ago · Last pushed 6 months ago

Metadata Files

Readme Changelog Contributing License Citation

README.rst

|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 `__)

::

    prefix=WHERE/TO/INSTALL/VOTCA
    version=master # or 'v2025'
    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 
    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 `__
2. `Further Information `__
3. `Developers Guide `__
4. `VOTCA\_LANGUAGE\_GUIDE `__
5. `Code of Conduct `__

You find the VOTCA-CTP repository
`here `__

.. |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.

Owner

Name: votca
Login: votca
Kind: organization
Email: votca@votca.org

Website: http://www.votca.org
Repositories: 29
Profile: https://github.com/votca

JOSS Publication

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Published

July 23, 2024

DOI

10.21105/joss.06864

Volume 9, Issue 99, Page 6864

Authors

Björn Baumeier

Department of Mathematics and Computer Science, Eindhoven University of Technology, the Netherlands, Institute for Complex Molecular Systems, Eindhoven University of Technology, the Netherlands

Jens Wehner

Department of Mathematics and Computer Science, Eindhoven University of Technology, the Netherlands, Institute for Complex Molecular Systems, Eindhoven University of Technology, the Netherlands, Netherlands eScience Center, the Netherlands

Nicolas Renaud

Netherlands eScience Center, the Netherlands

Felipe Zapata Ruiz

Netherlands eScience Center, the Netherlands

Rene Halver

Forschungszentrum Jülich, Jülich, Germany

Pranav Madhikar

Department of Mathematics and Computer Science, Eindhoven University of Technology, the Netherlands, Institute for Complex Molecular Systems, Eindhoven University of Technology, the Netherlands

Ruben Gerritsen

Department of Mathematics and Computer Science, Eindhoven University of Technology, the Netherlands, Institute for Complex Molecular Systems, Eindhoven University of Technology, the Netherlands

Gianluca Tirimbo

Department of Mathematics and Computer Science, Eindhoven University of Technology, the Netherlands, Institute for Complex Molecular Systems, Eindhoven University of Technology, the Netherlands

Javier Sijen
Department of Mathematics and Computer Science, Eindhoven University of Technology, the Netherlands, Institute for Complex Molecular Systems, Eindhoven University of Technology, the Netherlands

David Rosenberger

Freie Universität Berlin, Berlin, Germany

Joshua S. Brown

Oak Ridge National Laboratory, Oak Ridge, TN, USA

Vivek Sundaram

Department of Mathematics and Computer Science, Eindhoven University of Technology, the Netherlands, Institute for Complex Molecular Systems, Eindhoven University of Technology, the Netherlands

Jakub Krajniak

Independent researcher, Poznań, Poland

Marvin Bernhardt

Technische Universität Darmstadt, Darmstadt, Germany

Christoph Junghans

Los Alamos National Laboratory, Los Alamos, New Mexico, USA

Editor

Sarath Menon

Citation (CITATION.cff)

cff-version: "1.2.0"
authors:
- family-names: Baumeier
  given-names: Björn
  orcid: "https://orcid.org/0000-0002-6077-0467"
  affiliation: Eindhoven University of Technology, Institute for Complex Molecular Systems
- family-names: Wehner
  given-names: Jens
  orcid: "https://orcid.org/0000-0003-1203-5000"
  affiliation: Netherlands eScience Center
- family-names: Renaud
  given-names: Nicolas
  orcid: "https://orcid.org/0000-0001-9589-2694"
  affiliation: Netherlands eScience Center
- family-names: Ruiz
  given-names: Felipe Zapata
  orcid: "https://orcid.org/0000-0001-8286-677X"
  affiliation: Netherlands eScience Center
- family-names: Halver
  given-names: Rene
  orcid: "https://orcid.org/0000-0002-4895-3762"
  affiliation: Forschungszentrum Jülich, Jülich, Germany
- family-names: Madhikar
  given-names: Pranav
  orcid: "https://orcid.org/0000-0003-3658-3685"
  affiliation: Eindhoven University of Technology, Institute for Complex Molecular Systems
- family-names: Gerritsen
  given-names: Ruben
  orcid: "https://orcid.org/0000-0003-0738-8952"
  affiliation: Eindhoven University of Technology, Institute for Complex Molecular Systems
- family-names: Tirimbo
  given-names: Gianluca
  orcid: "https://orcid.org/0000-0002-6641-0761"
  affiliation: Eindhoven University of Technology, Institute for Complex Molecular Systems
- family-names: Sijen
  given-names: Javier
  affiliation: Eindhoven University of Technology, Institute for Complex Molecular Systems
- family-names: Rosenberger
  given-names: David
  orcid: "https://orcid.org/0000-0001-6620-6499"
  affiliation: Freie Universität Berlin, Berlin, Germany
- family-names: Brown
  given-names: Joshua S.
  orcid: "https://orcid.org/0000-0003-1227-6429"
  affiliation: Oak Ridge National Laboratory
- family-names: Sundaram
  given-names: Vivek
  orcid: "https://orcid.org/0000-0002-9986-8461"
  affiliation: Eindhoven University of Technology, Institute for Complex Molecular Systems
- family-names: Krajniak
  given-names: Jakub
  orcid: "https://orcid.org/0000-0001-9372-6975"
- family-names: Bernhardt
  given-names: Marvin
  orcid: "https://orcid.org/0000-0001-6520-5208"
  affiliation: Eduard-Zintl-Institut für Anorganische und Physikalische Chemie
- family-names: Junghans
  given-names: Christoph
  orcid: "https://orcid.org/0000-0003-0925-1458"
  affiliation: Los Alamos National Laboratory
contact:
- family-names: Baumeier
  given-names: Björn
  orcid: "https://orcid.org/0000-0002-6077-0467"
- family-names: Junghans
  given-names: Christoph
  orcid: "https://orcid.org/0000-0003-0925-1458"
doi: 10.5281/zenodo.12750697
message: If you use this software, please cite our article in the
  Journal of Open Source Software.
title: "VOTCA"
version: v2024.1
date-released: 2024-07-16
url: "https://github.com/votca/votca"
abstract: >-
  VOTCA: multiscale frameworks for quantum and classical simulations in soft matter"
keywords: 
  - "quantum chemistry"
  - "gw bse"
  - "Bethe Salpeter equation"
  - "many-body interaction"
  - "many-body problem"
  - "course graining"
preferred-citation:
  authors:
  - family-names: Baumeier
    given-names: Björn
    orcid: "https://orcid.org/0000-0002-6077-0467"
  - family-names: Wehner
    given-names: Jens
    orcid: "https://orcid.org/0000-0003-1203-5000"
  - family-names: Renaud
    given-names: Nicolas
    orcid: "https://orcid.org/0000-0001-9589-2694"
  - family-names: Ruiz
    given-names: Felipe Zapata
    orcid: "https://orcid.org/0000-0001-8286-677X"
    affiliation: Netherlands eScience Center
  - family-names: Halver
    given-names: Rene
    orcid: "https://orcid.org/0000-0002-4895-3762"
  - family-names: Madhikar
    given-names: Pranav
    orcid: "https://orcid.org/0000-0003-3658-3685"
  - family-names: Gerritsen
    given-names: Ruben
    orcid: "https://orcid.org/0000-0003-0738-8952"
  - family-names: Tirimbo
    given-names: Gianluca
    orcid: "https://orcid.org/0000-0002-6641-0761"
  - family-names: Sijen
    given-names: Javier
  - family-names: Rosenberger
    given-names: David
    orcid: "https://orcid.org/0000-0001-6620-6499"
  - family-names: Brown
    given-names: Joshua S.
    orcid: "https://orcid.org/0000-0003-1227-6429"
  - family-names: Sundaram
    given-names: Vivek
    orcid: "https://orcid.org/0000-0002-9986-8461"
  - family-names: Krajniak
    given-names: Jakub
    orcid: "https://orcid.org/0000-0001-9372-6975"
  - family-names: Bernhardt
    given-names: Marvin
    orcid: "https://orcid.org/0000-0001-6520-5208"
  - family-names: Junghans
    given-names: Christoph
    orcid: "https://orcid.org/0000-0003-0925-1458"
  date-published: 2024-07-23
  doi: 10.21105/joss.06864
  issn: 2475-9066
  issue: 99
  journal: Journal of Open Source Software
  publisher:
    name: Open Journals
  start: 6864
  title: "VOTCA: multiscale frameworks for quantum and classical
    simulations in soft matter"
  type: article
  url: "https://joss.theoj.org/papers/10.21105/joss.06864"
  volume: 9
title: "VOTCA: multiscale frameworks for quantum and classical
  simulations in soft matter"

GitHub Events

Total

Create event: 9
Release event: 1
Issues event: 16
Watch event: 6
Delete event: 8
Issue comment event: 28
Push event: 40
Pull request review comment event: 10
Pull request review event: 16
Pull request event: 15
Fork event: 2

Last Year

Create event: 9
Release event: 1
Issues event: 16
Watch event: 6
Delete event: 8
Issue comment event: 28
Push event: 40
Pull request review comment event: 10
Pull request review event: 16
Pull request event: 15
Fork event: 2

Committers

Last synced: 7 months ago

All Time

Total Commits: 17,049
Total Committers: 101
Avg Commits per committer: 168.802
Development Distribution Score (DDS): 0.666

Past Year

Commits: 42
Committers: 4
Avg Commits per committer: 10.5
Development Distribution Score (DDS): 0.357

Top Committers

Name	Email	Commits
Christoph Junghans	j**s@v**g	5,697
Jens Wehner	j**r@g**m	2,702
JoshuaSBrown	j**7@y**m	1,134
Votca Bot	g**b@v**g	1,084
Victor Ruehle	r**e@m**e	787
felipez	t**l@g**m	572
Denis Andrienko	d**o@m**e	557
Bjoern Baumeier	b**r@t**l	406
JoshuaSBrown	j**h@v**g	348
Carl Poelking	c**g@m**e	304
rubengerritsen	r**n@g**m	249
Nicolas Renaud	n**d@g**m	247
marvinbernhardt	m****t	210
Jens Wehner	j**r@m**e	197
Jeroen van der Holst	j**t@g**m	195
Bjoern Baumeier	b**r@m**e	172
Mara Jochum	j**m@m**e	165
Thorsten Vehoff	v**f@m**e	135
Falk May	m**k@m**e	126
Denis Andrienko	a**k@m**e	119
JavierSijen	j**1@s**l	108
Pranav Madhikar	p**r@g**m	107
James Kirkpatrick	j**9@i**k	104
Sikandar Mashayak	s**k@g**m	101
Pascal Kordt	k**t@m**e	98
Alexander Lukyanov	l**v@m**e	90
Sebastian Fritsch	f**h@m**e	86
schererc	c**3@g**m	84
Bjoern Baumeier	b**r@v**g	81
Vivek Sundaram	v**m@t**l	68
and 71 more...

Committer Domains (Top 20 + Academic)

mpip-mainz.mpg.de: 19 votca.org: 5 tue.nl: 4 csi.tu-darmstadt.de: 3 esciencecenter.nl: 3 icp.uni-stuttgart.de: 3 student.tue.nl: 2 suse.de: 2 v216083.vpn.tue.nl: 1 deutschebahn.com: 1 pckr157.mpip-mainz.mpg.de: 1 cmm.ki.si: 1 ic.ac.uk: 1 students.uni-mainz.de: 1 fz-juelich.de: 1 ncsu.edu: 1 ku.edu.tr: 1 cpc.tu-darmstadt.de: 1 codacy.com: 1 pop-os.localdomain: 1 curtin.edu.au: 1 uni-mainz.de: 1 pckr152.mpip-mainz.mpg.de: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 64
Total pull requests: 174
Average time to close issues: 7 months
Average time to close pull requests: 25 days
Total issue authors: 21
Total pull request authors: 22
Average comments per issue: 3.11
Average comments per pull request: 2.45
Merged pull requests: 154
Bot issues: 0
Bot pull requests: 0

Past Year

Issues: 10
Pull requests: 17
Average time to close issues: about 1 month
Average time to close pull requests: 16 days
Issue authors: 7
Pull request authors: 3
Average comments per issue: 0.9
Average comments per pull request: 2.12
Merged pull requests: 15
Bot issues: 0
Bot pull requests: 0

View more stats

Top Authors

Issue Authors

junghans (25)
baumeier (10)
yurivict (5)
sundaramvivek10 (4)
felipeZ (3)
tgupta2222 (2)
NicoRenaud (2)
arthur-lin1027 (1)
lxm1117 (1)
AlexanderDKazakov (1)
ipelupessy (1)
tavanfran (1)
hyzhangtjnk (1)
vophys (1)
pmadhikar (1)

Pull Request Authors

junghans (122)
baumeier (35)
votca-bot (21)
jkrajniak (8)
marvinbernhardt (7)
NicoRenaud (5)
rubengerritsen (3)
pmadhikar (3)
jan-janssen (2)
sundaramvivek10 (2)
cho-m (2)
kyleniemeyer (2)
jngrad (1)
schererc (1)
satyenvd (1)

Top Labels

Issue Labels

xtp (10) enhancement (4) help wanted (1) bug (1)

Pull Request Labels

csg (3) xtp (3) csg-tutorials (1)

Packages

Total packages: 1
Total downloads: unknown

Total dependent packages: 0
Total dependent repositories: 0
Total versions: 2

conda-forge.org: votca

VOTCA is a software package which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques as well as methods used for simulating microscopic charge (and exciton) transport in disordered semiconductors. Its C++ core is interfaced to Bash and Perl flow-control scripts.

Homepage: https://www.votca.org
License: Apache-2.0
Latest release: 2022
published almost 4 years ago

Versions: 2
Dependent Packages: 0
Dependent Repositories: 0

Rankings

Forks count: 32.0%

Dependent repos count: 34.0%

Average: 39.8%

Stargazers count: 42.0%

Dependent packages count: 51.2%

Last synced: 6 months ago

VOTCA

Science Score: 100.0%

Keywords

Keywords from Contributors

Repository

Basic Info

Statistics

Topics

Metadata Files

README.rst

Owner

JOSS Publication

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Authors

Editor

Tags

Citation (CITATION.cff)

GitHub Events

Total

Last Year

Committers

All Time

Past Year

Top Committers

Committer Domains (Top 20 + Academic)

Issues and Pull Requests

All Time

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Issue Authors

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Top Labels

Issue Labels

Pull Request Labels

Packages

conda-forge.org: votca

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