{"id":13831562,"url":"https://github.com/dftbplus/dftbplus","last_synced_at":"2026-02-22T19:03:42.541Z","repository":{"id":37752413,"uuid":"93144454","full_name":"dftbplus/dftbplus","owner":"dftbplus","description":"DFTB+ general package for performing fast atomistic simulations","archived":false,"fork":false,"pushed_at":"2024-05-21T05:13:15.000Z","size":28621,"stargazers_count":308,"open_issues_count":93,"forks_count":160,"subscribers_count":21,"default_branch":"main","last_synced_at":"2024-05-21T06:30:02.501Z","etag":null,"topics":["atomistic-simulations","density-functional-theory","dftb","quantum-mechanics","tight-binding"],"latest_commit_sha":null,"homepage":"http://www.dftbplus.org","language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"other","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/dftbplus.png","metadata":{"files":{"readme":"README.rst","changelog":"CHANGELOG.rst","contributing":"CONTRIBUTING.rst","funding":null,"license":"COPYING","code_of_conduct":null,"threat_model":null,"audit":null,"citation":"CITATION.cff","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":"AUTHORS.rst","dei":null,"publiccode":null,"codemeta":null}},"created_at":"2017-06-02T08:26:33.000Z","updated_at":"2024-05-27T12:47:38.084Z","dependencies_parsed_at":"2023-09-24T01:33:49.339Z","dependency_job_id":"7c8bb864-704f-4ec0-9db1-e3613ca90e5b","html_url":"https://github.com/dftbplus/dftbplus","commit_stats":{"total_commits":3613,"total_committers":59,"mean_commits":61.23728813559322,"dds":0.5588153888735123,"last_synced_commit":"66e1c5fc936db64e59c9b4ac5358ef4c500a57f1"},"previous_names":[],"tags_count":13,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/dftbplus%2Fdftbplus","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/dftbplus%2Fdftbplus/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/dftbplus%2Fdftbplus/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/dftbplus%2Fdftbplus/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/dftbplus","download_url":"https://codeload.github.com/dftbplus/dftbplus/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":225565846,"owners_count":17489272,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["atomistic-simulations","density-functional-theory","dftb","quantum-mechanics","tight-binding"],"created_at":"2024-08-04T10:01:31.303Z","updated_at":"2026-02-22T19:03:42.534Z","avatar_url":"https://github.com/dftbplus.png","language":"Fortran","funding_links":[],"categories":["Fortran"],"sub_categories":[],"readme":"*****************************************************************\nDFTB+: general package for performing fast atomistic calculations\n*****************************************************************\n\n|lgpl badge|\n\nDFTB+ is a software package for carrying out fast quantum mechanical atomistic\ncalculations based on the Density Functional Tight Binding method. The most\nrecent features are described in the (open access) `DFTB+ paper\n\u003chttps://doi.org/10.1063/1.5143190\u003e`_.\n\n|DFTB+ logo|\n\nDFTB+ can be either used as a standalone program or integrated into other\nsoftware packages as a library.\n\n\nInstallation\n============\n\nObtaining via Conda\n-------------------\n\nThe preferred way of to install DFTB+ is by using the conda package management\nsystem. We highly suggest using the `miniforge\n\u003chttps://github.com/conda-forge/miniforge\u003e`_ conda distribution. You might use\nany other conda distribution as well, just make sure to select the `conda-forge\n\u003chttps://conda-forge.org/\u003e`_ channel as the (only) source for packages.\n\nWe provide several build variants, choose the one suiting your needs. For\nexample, by issuing ::\n\n  conda install 'dftbplus=*=nompi_*'\n\nor ::\n\n  conda install 'dftbplus=*=mpi_mpich_*'\n\nor ::\n\n  conda install 'dftbplus=*=mpi_openmpi_*'\n\nto get the last stable release of DFTB+ with, respectively, serial\n(OpenMP-threaded) build or with MPI-parallelized build using either the MPICH or\nthe Open MPI framework.\n\n\nDownloading the binary\n----------------------\n\nA non-MPI (OpenMP-threaded) distribution of the latest stable release can be\nfound on the `stable release page\n\u003chttp://www.dftbplus.org/download/stable.html\u003e`_.\n\n\nBuilding from source\n--------------------\n\n**Note:** This section describes the building with default settings (offering\nonly a subset of all possible features in DFTB+) in a typical Linux\nenvironment. For more detailed information on the build customization and the\nbuild process, consult the **detailed building instructions** in `INSTALL.rst\n\u003cINSTALL.rst\u003e`_.\n\nDownload the source code from the `stable release page\n\u003chttp://www.dftbplus.org/download/stable.html\u003e`_.\n\nYou need CMake (\u003e= 3.16) to build DFTB+. If your environment offers no CMake or\nonly an older one, you can easily install the latest CMake via Python's ``pip``\ncommand::\n\n  pip install cmake\n\nStart CMake by passing your compilers as environment variables (``FC`` and\n``CC``), and the location where the code should be installed and the build\ndirectory (``_build``) as options::\n\n  FC=gfortran CC=gcc cmake -DCMAKE_INSTALL_PREFIX=$HOME/opt/dftb+ -B _build .\n\nIf the configuration was successful, start the build with::\n\n  cmake --build _build -- -j\n\nAfter successful build, you should test the code. First download the files\nneeded for the test ::\n\n  ./utils/get_opt_externals slakos\n  ./utils/get_opt_externals gbsa\n\nor ::\n\n  ./utils/get_opt_externals ALL\n\nand then run the tests with ::\n\n  pushd _build; ctest -j; popd\n\nIf the tests were successful, install the package with ::\n\n  cmake --install _build\n\nFor further details see the `detailed building instructions \u003cINSTALL.rst\u003e`_.\n\n\nParameterisations\n=================\n\nIn order to carry out calculations with DFTB+, you need according\nparameterisations (a.k.a. Slater-Koster files). You can download them from\n`dftb.org \u003chttps://dftb.org\u003e`_.\n\n\nDocumentation\n=============\n\nConsult following resources for documentation:\n\n* `Step-by-step instructions with selected examples (DFTB+ Recipes)\n  \u003chttp://dftbplus-recipes.readthedocs.io/\u003e`_\n\n* `Reference manual describing all features (DFTB+ Manual)\n  \u003chttps://github.com/dftbplus/dftbplus/releases/latest/download/manual.pdf\u003e`_\n\n\nCiting\n======\n\nWhen publishing results obtained with DFTB+, please cite following works:\n\n* `DFTB+, a software package for efficient approximate density functional theory\n  based atomistic simulations; J. Chem. Phys. 152, 124101 (2020)\n  \u003chttps://doi.org/10.1063/1.5143190\u003e`_\n\n* Reference publications of the Slater-Koster parameterization sets you\n  used. (See `dftb.org \u003chttps://dftb.org\u003e`_ for the references.)\n\n* Methodological papers relevant to your calculations (e.g. excited states,\n  electron-transport, third order DFTB etc.). References to these can be found\n  in the `DFTB+ manual\n  \u003chttps://github.com/dftbplus/dftbplus/releases/latest/download/manual.pdf\u003e`_.\n\n\nContributing\n============\n\nNew features, bug fixes, documentation, tutorial examples and code testing is\nwelcome in the DFTB+ developer community!\n\nThe project is `hosted on github \u003chttp://github.com/dftbplus/\u003e`_.\nPlease check `CONTRIBUTING.rst \u003cCONTRIBUTING.rst\u003e`_ and the `DFTB+ developers\nguide \u003chttps://dftbplus-develguide.readthedocs.io/\u003e`_ for guide lines.\n\nWe are looking forward to your pull request!\n\n\nLicense\n=======\n\nDFTB+ is released under the GNU Lesser General Public License. See the included\n`LICENSE \u003cLICENSE\u003e`_ file for the detailed licensing conditions.\n\n\n\n.. |DFTB+ logo| image:: https://www.dftbplus.org/_assets/DFTB-Plus-Icon_06_f_150x150.png\n    :alt: DFTB+ website\n    :scale: 100%\n    :target: https://dftbplus.org/\n\n.. |lgpl badge| image:: http://www.dftbplus.org/_assets/license-GNU-LGPLv3-blue.svg\n    :alt: LGPL v3.0\n    :scale: 100%\n    :target: https://opensource.org/licenses/LGPL-3.0\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdftbplus%2Fdftbplus","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdftbplus%2Fdftbplus","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdftbplus%2Fdftbplus/lists"}