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dftbplus

DFTB+ general package for performing fast atomistic simulations

https://github.com/dftbplus/dftbplus

Science Score: 67.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 4 DOI reference(s) in README
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    21 of 59 committers (35.6%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (17.0%) to scientific vocabulary

Keywords

atomistic-simulations density-functional-theory dftb quantum-mechanics tight-binding

Keywords from Contributors

quantum-chemistry computational-chemistry force-field
Last synced: 6 months ago · JSON representation ·

Repository

DFTB+ general package for performing fast atomistic simulations

Basic Info
  • Host: GitHub
  • Owner: dftbplus
  • License: other
  • Language: Fortran
  • Default Branch: main
  • Homepage: http://www.dftbplus.org
  • Size: 29.3 MB
Statistics
  • Stars: 380
  • Watchers: 21
  • Forks: 170
  • Open Issues: 104
  • Releases: 13
Topics
atomistic-simulations density-functional-theory dftb quantum-mechanics tight-binding
Created over 8 years ago · Last pushed 6 months ago
Metadata Files
Readme Changelog Contributing License Citation Authors

README.rst 

*****************************************************************
DFTB+: general package for performing fast atomistic calculations
*****************************************************************

|lgpl badge|

DFTB+ is a software package for carrying out fast quantum mechanical atomistic
calculations based on the Density Functional Tight Binding method. The most
recent features are described in the (open access) `DFTB+ paper
`_.

|DFTB+ logo|

DFTB+ can be either used as a standalone program or integrated into other
software packages as a library.


Installation
============

Obtaining via Conda
-------------------

The preferred way of obtaining DFTB+ is to install it via the conda package
management framework using `Miniconda
`_ or `Anaconda
`_. Make sure to add/enable the
``conda-forge`` channel in order to be able to access DFTB+, and ensure that
the ``conda-forge`` channel is the first repository to be searched for
packages. (Please consult the conda documentation for how to set-up your conda
environment.)

We recommend the use of the `mamba installer `_,
as we have experienced dependency resolution problems with the original conda
installer in the past::

  conda install -n base mamba

We provide several build variants, choose the one suiting your needs. For
example, by issuing ::

  mamba install 'dftbplus=*=nompi_*'

or ::

  mamba install 'dftbplus=*=mpi_mpich_*'

or ::

  mamba install 'dftbplus=*=mpi_openmpi_*'

to get the last stable release of DFTB+ with, respectively, serial
(OpenMP-threaded) build or with MPI-parallelized build using either the MPICH or
the Open MPI framework.


Downloading the binary
----------------------

A non-MPI (OpenMP-threaded) distribution of the latest stable release can be
found on the `stable release page
`_.


Building from source
--------------------

**Note:** This section describes the building with default settings (offering
only a subset of all possible features in DFTB+) in a typical Linux
environment. For more detailed information on the build customization and the
build process, consult the **detailed building instructions** in `INSTALL.rst
`_.

Download the source code from the `stable release page
`_.

You need CMake (>= 3.16) to build DFTB+. If your environment offers no CMake or
only an older one, you can easily install the latest CMake via Python's ``pip``
command::

  pip install cmake

Start CMake by passing your compilers as environment variables (``FC`` and
``CC``), and the location where the code should be installed and the build
directory (``_build``) as options::

  FC=gfortran CC=gcc cmake -DCMAKE_INSTALL_PREFIX=$HOME/opt/dftb+ -B _build .

If the configuration was successful, start the build with::

  cmake --build _build -- -j

After successful build, you should test the code. First download the files
needed for the test ::

  ./utils/get_opt_externals slakos
  ./utils/get_opt_externals gbsa

or ::

  ./utils/get_opt_externals ALL

and then run the tests with ::

  pushd _build; ctest -j; popd

If the tests were successful, install the package with ::

  cmake --install _build

For further details see the `detailed building instructions `_.


Parameterisations
=================

In order to carry out calculations with DFTB+, you need according
parameterisations (a.k.a. Slater-Koster files). You can download them from
`dftb.org `_.


Documentation
=============

Consult following resources for documentation:

* `Step-by-step instructions with selected examples (DFTB+ Recipes)
  `_

* `Reference manual describing all features (DFTB+ Manual)
  `_


Citing
======

When publishing results obtained with DFTB+, please cite following works:

* `DFTB+, a software package for efficient approximate density functional theory
  based atomistic simulations; J. Chem. Phys. 152, 124101 (2020)
  `_

* Reference publications of the Slater-Koster parameterization sets you
  used. (See `dftb.org `_ for the references.)

* Methodological papers relevant to your calculations (e.g. excited states,
  electron-transport, third order DFTB etc.). References to these can be found
  in the `DFTB+ manual
  `_.


Contributing
============

New features, bug fixes, documentation, tutorial examples and code testing is
welcome in the DFTB+ developer community!

The project is `hosted on github `_.
Please check `CONTRIBUTING.rst `_ and the `DFTB+ developers
guide `_ for guide lines.

We are looking forward to your pull request!


License
=======

DFTB+ is released under the GNU Lesser General Public License. See the included
`LICENSE `_ file for the detailed licensing conditions.



.. |DFTB+ logo| image:: https://www.dftbplus.org/fileadmin/DFTBPLUS/images/DFTB-Plus-Icon_06_f_150x150.png
    :alt: DFTB+ website
    :scale: 100%
    :target: https://dftbplus.org/

.. |lgpl badge| image:: http://www.dftbplus.org/fileadmin/DFTBPLUS/images/license-GNU-LGPLv3-blue.svg
    :alt: LGPL v3.0
    :scale: 100%
    :target: https://opensource.org/licenses/LGPL-3.0

Owner

  • Name: DFTB+ developers group
  • Login: dftbplus
  • Kind: organization

Citation (CITATION.cff) 

cff-version: 1.2.0
type: software
title: >-
  DFTB+, a software package for efficient approximate
  density functional theory based atomistic
  simulations
message: >-
  When publishing results obtained with DFTB+, please
  cite it using the metadata from
  'preferred-citation'.
url: "https://dftbplus.org/"
contact:
  - email: "dftb-plus-user@mailman.zfn.uni-bremen.de"
    name: "DFTB+ developers group"
license: LGPL-3.0-or-later
authors:
  - family-names: "Hourahine"
    given-names: "Benjamin"
    orcid: "https://orcid.org/0000-0002-7667-7101"
  - family-names: "Aradi"
    given-names: "Bálint"
    orcid: "https://orcid.org/0000-0001-7182-841X"
  - family-names: "Blum"
    given-names: "Volker"
    orcid: "https://orcid.org/0000-0001-8660-7230"
  - family-names: "Bonafé"
    given-names: "Franco"
    orcid: "https://orcid.org/0000-0002-2069-6776"
  - family-names: "Buccheri"
    given-names: "Alexander"
    orcid: "https://orcid.org/0000-0001-5983-8631"
  - family-names: "Camacho"
    given-names: "Cristopher"
    orcid: "https://orcid.org/0000-0002-5667-9505"
  - family-names: "Cevallos"
    given-names: "Caterina"
    orcid: "https://orcid.org/0000-0002-6708-091X"
  - family-names: "Deshaye"
    given-names: "Megan Y."
    orcid: "https://orcid.org/0000-0001-7835-9134"
  - family-names: "Dumitrică"
    given-names: "Traian"
    orcid: "https://orcid.org/0000-0001-6320-1625"
  - family-names: "Dominguez"
    given-names: "Adriel"
    orcid: "https://orcid.org/0000-0002-8077-6452"
  - family-names: "Ehlert"
    given-names: "Sebastian"
    orcid: "https://orcid.org/0000-0001-7809-771X"
  - family-names: "Elstner"
    given-names: "Marcus"
    orcid: "https://orcid.org/0000-0002-3255-306X"
  - family-names: "van der Heide"
    given-names: "Tammo"
    orcid: "https://orcid.org/0000-0002-0304-192X"
  - family-names: "Hermann"
    given-names: "Jan"
    orcid: "https://orcid.org/0000-0002-2779-0749"
  - family-names: "Irle"
    given-names: "Stephan"
    orcid: "https://orcid.org/0000-0003-4995-4991"
  - family-names: "Kranz"
    given-names: "J. J."
  - family-names: "Köhler"
    given-names: "Christof"
  - family-names: "Kowalczyk"
    given-names: "Tim"
    orcid: "https://orcid.org/0000-0003-1806-059X"
  - family-names: "Kubař"
    given-names: "Tomáš"
    orcid: "https://orcid.org/0000-0002-2419-6912"
  - family-names: "Lee"
    given-names: "I. S."
  - family-names: "Lutsker"
    given-names: "Vitalij"
  - family-names: "Maurer"
    given-names: "Reinhard J."
    orcid: "https://orcid.org/0000-0002-3004-785X"
  - family-names: "Min"
    given-names: "Seung Kyu"
    orcid: "https://orcid.org/0000-0001-5636-3407"
  - family-names: "Mitchell"
    given-names: "Izaac"
    orcid: "https://orcid.org/0000-0002-2493-7127"
  - family-names: "Negre"
    given-names: "C."
  - family-names: "Niehaus"
    given-names: "Thomas A."
    orcid: "https://orcid.org/0000-0001-9576-7658"
  - family-names: "Niklasson"
    given-names: "Anders M. N."
    orcid: "https://orcid.org/0000-0003-1856-4982"
  - family-names: "Page"
    given-names: "Alister J."
    orcid: "https://orcid.org/0000-0002-8444-2775"
  - family-names: "Pecchia"
    given-names: "Alessandro"
    orcid: "https://orcid.org/0000-0001-8093-8610"
  - family-names: "Penazzi"
    given-names: "Gabriele"
    orcid: "https://orcid.org/0000-0001-6116-156X"
  - family-names: "Persson"
    given-names: "Martin P."
    orcid: "https://orcid.org/0000-0002-5078-4232"
  - family-names: "Řezáč"
    given-names: "Jan"
    orcid: "https://orcid.org/0000-0001-6849-7314"
  - family-names: "Sánchez"
    given-names: "Cristián G."
    orcid: "https://orcid.org/0000-0001-7616-1802"
  - family-names: "Sternberg"
    given-names: "Michael"
  - family-names: "Stöhr"
    given-names: "Martin"
    orcid: "https://orcid.org/0000-0002-4068-4692"
  - family-names: "Stuckenberg"
    given-names: "F."
  - family-names: "Tkatchenko"
    given-names: "Alexandre"
    orcid: "https://orcid.org/0000-0002-1012-4854"
  - family-names: "Yu"
    given-names: "V. W.-z."
  - family-names: "Frauenheim"
    given-names: "Thomas"
    orcid: "https://orcid.org/0000-0002-3073-0616"
preferred-citation:
  type: article
  authors:
    - family-names: "Hourahine"
      given-names: "Benjamin"
      orcid: "https://orcid.org/0000-0002-7667-7101"
    - family-names: "Aradi"
      given-names: "Bálint"
      orcid: "https://orcid.org/0000-0001-7182-841X"
    - family-names: "Blum"
      given-names: "Volker"
      orcid: "https://orcid.org/0000-0001-8660-7230"
    - family-names: "Bonafé"
      given-names: "Franco"
      orcid: "https://orcid.org/0000-0002-2069-6776"
    - family-names: "Buccheri"
      given-names: "Alexander"
      orcid: "https://orcid.org/0000-0001-5983-8631"
    - family-names: "Camacho"
      given-names: "Cristopher"
      orcid: "https://orcid.org/0000-0002-5667-9505"
    - family-names: "Cevallos"
      given-names: "Caterina"
      orcid: "https://orcid.org/0000-0002-6708-091X"
    - family-names: "Deshaye"
      given-names: "Megan Y."
      orcid: "https://orcid.org/0000-0001-7835-9134"
    - family-names: "Dumitrică"
      given-names: "Traian"
      orcid: "https://orcid.org/0000-0001-6320-1625"
    - family-names: "Dominguez"
      given-names: "Adriel"
      orcid: "https://orcid.org/0000-0002-8077-6452"
    - family-names: "Ehlert"
      given-names: "Sebastian"
      orcid: "https://orcid.org/0000-0001-7809-771X"
    - family-names: "Elstner"
      given-names: "Marcus"
      orcid: "https://orcid.org/0000-0002-3255-306X"
    - family-names: "van der Heide"
      given-names: "Tammo"
      orcid: "https://orcid.org/0000-0002-0304-192X"
    - family-names: "Hermann"
      given-names: "Jan"
      orcid: "https://orcid.org/0000-0002-2779-0749"
    - family-names: "Irle"
      given-names: "Stephan"
      orcid: "https://orcid.org/0000-0003-4995-4991"
    - family-names: "Kranz"
      given-names: "J. J."
    - family-names: "Köhler"
      given-names: "Christof"
    - family-names: "Kowalczyk"
      given-names: "Tim"
      orcid: "https://orcid.org/0000-0003-1806-059X"
    - family-names: "Kubař"
      given-names: "Tomáš"
      orcid: "https://orcid.org/0000-0002-2419-6912"
    - family-names: "Lee"
      given-names: "I. S."
    - family-names: "Lutsker"
      given-names: "Vitalij"
    - family-names: "Maurer"
      given-names: "Reinhard J."
      orcid: "https://orcid.org/0000-0002-3004-785X"
    - family-names: "Min"
      given-names: "Seung Kyu"
      orcid: "https://orcid.org/0000-0001-5636-3407"
    - family-names: "Mitchell"
      given-names: "Izaac"
      orcid: "https://orcid.org/0000-0002-2493-7127"
    - family-names: "Negre"
      given-names: "C."
    - family-names: "Niehaus"
      given-names: "Thomas A."
      orcid: "https://orcid.org/0000-0001-9576-7658"
    - family-names: "Niklasson"
      given-names: "Anders M. N."
      orcid: "https://orcid.org/0000-0003-1856-4982"
    - family-names: "Page"
      given-names: "Alister J."
      orcid: "https://orcid.org/0000-0002-8444-2775"
    - family-names: "Pecchia"
      given-names: "Alessandro"
      orcid: "https://orcid.org/0000-0001-8093-8610"
    - family-names: "Penazzi"
      given-names: "Gabriele"
      orcid: "https://orcid.org/0000-0001-6116-156X"
    - family-names: "Persson"
      given-names: "Martin P."
      orcid: "https://orcid.org/0000-0002-5078-4232"
    - family-names: "Řezáč"
      given-names: "Jan"
      orcid: "https://orcid.org/0000-0001-6849-7314"
    - family-names: "Sánchez"
      given-names: "Cristián G."
      orcid: "https://orcid.org/0000-0001-7616-1802"
    - family-names: "Sternberg"
      given-names: "Michael"
    - family-names: "Stöhr"
      given-names: "Martin"
      orcid: "https://orcid.org/0000-0002-4068-4692"
    - family-names: "Stuckenberg"
      given-names: "F."
    - family-names: "Tkatchenko"
      given-names: "Alexandre"
      orcid: "https://orcid.org/0000-0002-1012-4854"
    - family-names: "Yu"
      given-names: "V. W.-z."
    - family-names: "Frauenheim"
      given-names: "Thomas"
      orcid: "https://orcid.org/0000-0002-3073-0616"
  doi: 10.1063/1.5143190
  url: "https://doi.org/10.1063/1.5143190"
  journal: "The Journal of Chemical Physics"
  title: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations"
  year: 2020
  volume: 152
  number: 12
  pages: 124101

GitHub Events

Total
  • Issues event: 26
  • Watch event: 44
  • Issue comment event: 172
  • Push event: 119
  • Pull request review event: 242
  • Pull request review comment event: 263
  • Pull request event: 246
  • Fork event: 4
Last Year
  • Issues event: 26
  • Watch event: 44
  • Issue comment event: 172
  • Push event: 119
  • Pull request review event: 242
  • Pull request review comment event: 263
  • Pull request event: 246
  • Fork event: 4

Committers

Last synced: almost 3 years ago

All Time
  • Total Commits: 3,613
  • Total Committers: 59
  • Avg Commits per committer: 61.237
  • Development Distribution Score (DDS): 0.559
Past Year
  • Commits: 168
  • Committers: 14
  • Avg Commits per committer: 12.0
  • Development Distribution Score (DDS): 0.613
Top Committers
Name Email Commits
Ben Hourahine b****e@s****k 1,594
Bálint Aradi a****i@u****e 787
Sebastian Ehlert 2****k@u****m 267
inseonglee i****e@u****r 197
Franco Bonafé f****e@u****r 147
Alessandro Pecchia a****a@i****t 133
Jan Rezac r****c@u****z 65
Tammo van der Heide v****e@u****e 49
adrielDom 3****m@u****m 48
Jan Hermann d****v@j****e 42
Thomas Niehaus t****s@u****r 37
Alexander Buccheri a****i@g****m 31
J. J. Kranz j****z@k****u 23
deshaym d****m@w****u 21
Tobias Melson t****n@m****e 18
Kristoffer Rehling k****g@u****e 18
Franco Bonafe f****e@m****e 15
tomaskubar t****r@k****u 11
Jan Hermann d****v@j****z 9
Tim Kowalczyk k****2@w****u 8
Cristopher Camacho c****o@u****r 7
Izaac Mitchell c****3@u****u 7
Bo Thomsen D****n@g****m 6
Alessandro Pecchia 3****a@u****m 5
Cristián G. Sánchez c****z@g****m 5
Victor Yu w****9@d****u 4
Justin Bich j****1@u****e 4
Helmut Wecke w****e@u****e 4
Bálint Aradi b****9@g****m 4
steinmig m****r@p****h 3
and 29 more...
Committer Domains (Top 20 + Academic)
uni-bremen.de: 5 kit.edu: 3 wwu.edu: 2 ucr.ac.cr: 2 strath.ac.uk: 1 unist.ac.kr: 1 unc.edu.ar: 1 ismn.cnr.it: 1 uochb.cas.cz: 1 jan.hermann.name: 1 univ-lyon1.fr: 1 mpcdf.mpg.de: 1 mpsd.mpg.de: 1 janhermann.cz: 1 uon.edu.au: 1 duke.edu: 1 phys.chem.ethz.ch: 1 bc4login2.bc4.acrc.priv: 1 sdsc.edu: 1 cardiff.ac.uk: 1 tum.de: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 76
  • Total pull requests: 276
  • Average time to close issues: 6 months
  • Average time to close pull requests: about 1 month
  • Total issue authors: 48
  • Total pull request authors: 18
  • Average comments per issue: 2.54
  • Average comments per pull request: 1.83
  • Merged pull requests: 174
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 16
  • Pull requests: 94
  • Average time to close issues: 15 days
  • Average time to close pull requests: 15 days
  • Issue authors: 11
  • Pull request authors: 8
  • Average comments per issue: 0.19
  • Average comments per pull request: 0.53
  • Merged pull requests: 67
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • vanderhe (7)
  • yurivict (7)
  • bhourahine (6)
  • aradi (4)
  • Pibemanden (3)
  • danieleveclani (3)
  • qzhu2017 (2)
  • Andrew-S-Rosen (2)
  • Gareth-elliott (2)
  • ProkopHapala (2)
  • RameshwarKumawat (2)
  • m-a-saleh (2)
  • F-Arnold (2)
  • iampapai (2)
  • GES-lbabetto (2)
Pull Request Authors
  • bhourahine (213)
  • vanderhe (75)
  • aradi (52)
  • thomas-niehaus (18)
  • terminationshock (9)
  • jubich (9)
  • PavelStishenko (5)
  • robagl9695 (4)
  • inseonglee (4)
  • elv3rs (3)
  • awvwgk (2)
  • pecchia (2)
  • charlymedrano7 (2)
  • MFTabriz (2)
  • timkowalczyk (1)
Top Labels
Issue Labels
stale (28) enhancement (5) bug (5) Documentation (3) Hamiltonian: DFTB (2) library: tblite (2) API (1) Python API (1) Hamiltonian: xTB (1)
Pull Request Labels
enhancement (51) bug (42) UX (16) Documentation (11) stale (10) work in progress (7) build system (7) regression tests (6) question (6) API (5) transport (4) Hamiltonian: xTB (4) unit tests (3) debugging (3) CI (3) MPI (3) github (1) refactoring (1) C API (1) Compiler bugs (1) library: tblite (1) preprocessor (1) GPU (1)

Packages

  • Total packages: 3
  • Total downloads: unknown
  • Total dependent packages: 2
    (may contain duplicates)
  • Total dependent repositories: 0
    (may contain duplicates)
  • Total versions: 18
conda-forge.org: dftbplus
  • Homepage: https://dftbplus.org
  • License: LGPL-3.0-or-later
  • Latest release: 20.2.1
    published about 5 years ago
  • Versions: 6
  • Dependent Packages: 2
  • Dependent Repositories: 0
Rankings
Forks count: 14.0%
Dependent packages count: 19.5%
Stargazers count: 22.3%
Average: 22.5%
Dependent repos count: 34.0%
Last synced: 6 months ago
conda-forge.org: dftbplus-tools
  • Homepage: https://dftbplus.org
  • License: LGPL-3.0-or-later
  • Latest release: 20.2.1
    published about 5 years ago
  • Versions: 6
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Forks count: 14.0%
Stargazers count: 22.3%
Average: 30.4%
Dependent repos count: 34.0%
Dependent packages count: 51.2%
Last synced: 6 months ago
conda-forge.org: dftbplus-python
  • Homepage: https://dftbplus.org
  • License: LGPL-3.0-or-later
  • Latest release: 20.2.1
    published about 5 years ago
  • Versions: 6
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Forks count: 14.0%
Stargazers count: 22.3%
Average: 30.4%
Dependent repos count: 34.0%
Dependent packages count: 51.2%
Last synced: 6 months ago

Dependencies

.github/workflows/build.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v4 composite
  • codecov/codecov-action v1 composite
tools/dptools/setup.py pypi
tools/pythonapi/setup.py pypi