{"id":32176521,"url":"https://github.com/tblite/tblite","last_synced_at":"2026-02-23T14:01:26.061Z","repository":{"id":37889249,"uuid":"356573640","full_name":"tblite/tblite","owner":"tblite","description":"Light-weight tight-binding framework","archived":false,"fork":false,"pushed_at":"2025-11-30T12:34:44.000Z","size":2402,"stargazers_count":171,"open_issues_count":47,"forks_count":57,"subscribers_count":5,"default_branch":"main","last_synced_at":"2025-12-02T18:17:33.418Z","etag":null,"topics":["fortran-package-manager","quantum-chemistry","tight-binding"],"latest_commit_sha":null,"homepage":"https://tblite.readthedocs.io","language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"lgpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/tblite.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"CONTRIBUTING.md","funding":null,"license":"COPYING","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2021-04-10T12:21:50.000Z","updated_at":"2025-11-30T12:34:49.000Z","dependencies_parsed_at":"2024-11-08T16:31:02.859Z","dependency_job_id":"ca7cc563-d2e3-4c45-a6a1-4d43a1591f44","html_url":"https://github.com/tblite/tblite","commit_stats":{"total_commits":87,"total_committers":8,"mean_commits":10.875,"dds":"0.11494252873563215","last_synced_commit":"b3dcf324366eb053d41bd15af15b4a2d26487a4a"},"previous_names":[],"tags_count":6,"template":false,"template_full_name":null,"purl":"pkg:github/tblite/tblite","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tblite%2Ftblite","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tblite%2Ftblite/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tblite%2Ftblite/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tblite%2Ftblite/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/tblite","download_url":"https://codeload.github.com/tblite/tblite/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tblite%2Ftblite/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":29745111,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-02-23T07:44:07.782Z","status":"ssl_error","status_checked_at":"2026-02-23T07:44:07.432Z","response_time":90,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"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":["fortran-package-manager","quantum-chemistry","tight-binding"],"created_at":"2025-10-21T20:00:28.297Z","updated_at":"2026-02-23T14:01:26.055Z","avatar_url":"https://github.com/tblite.png","language":"Fortran","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Light-weight tight-binding framework\n\n[![License](https://img.shields.io/github/license/tblite/tblite)](https://github.com/tblite/tblite/blob/HEAD/COPYING.LESSER)\n[![Build Status](https://github.com/tblite/tblite/workflows/CI/badge.svg)](https://github.com/tblite/tblite/actions)\n[![Doxygen Status](https://github.com/tblite/tblite/workflows/docs/badge.svg)](https://tblite.github.io/tblite)\n[![Documentation Status](https://readthedocs.org/projects/tblite/badge/?version=latest)](https://tblite.readthedocs.io/en/latest/?badge=latest)\n[![codecov](https://codecov.io/gh/tblite/tblite/branch/main/graph/badge.svg?token=JXIE6myqNH)](https://codecov.io/gh/tblite/tblite)\n\nThis project is an effort to create a library implementation of the\nextended tight binding (xTB) Hamiltonian which can be shared between\n[``xtb``](https://github.com/grimme-lab/xtb) and\n[``dftb+``](https://github.com/dftbplus/dftbplus).\n\nGoals of this project are\n\n- create a high-level interface to the extended tight binding methods\n- allow low-level access to the components forming the actual energy expression\n- provide a framework to handle and manipulate parametrization data\n\nExplicit non-goals are\n\n- provide functionality beyond singlepoint calculations in this library\n  (like geometry optimization or molecular dynamics)\n\n\n## Installation\n\n### Conda package\n\n[![Conda Version](https://img.shields.io/conda/vn/conda-forge/tblite.svg?label=tblite)](https://anaconda.org/conda-forge/tblite)\n[![Conda Version](https://img.shields.io/conda/vn/conda-forge/tblite-python.svg?label=tblite-python)](https://anaconda.org/conda-forge/tblite-python)\n\nThis project is packaged for the *conda* package manager and available on the *conda-forge* channel.\nTo install the *mamba* package manager we recommend the [mambaforge](https://github.com/conda-forge/miniforge/releases) installer.\nIf the *conda-forge* channel is not yet enabled, add it to your channels with\n\n```\nmamba config --add channels conda-forge\nmamba config --set channel_priority strict\n```\n\nOnce the *conda-forge* channel has been enabled, this project can be installed with:\n\n```\nmamba install tblite\n```\n\nIf you want to enable the Python API as well install\n\n```\nmamba install tblite-python\n```\n\nIt is possible to list all of the versions available on your platform with:\n\n```\nmamba repoquery search tblite --channel conda-forge\n```\n\nNow you are ready to use ``tblite``.\n\n\n### FreeBSD Port\n\n[![FreeBSD port](https://repology.org/badge/version-for-repo/freebsd/tblite.svg)](https://www.freshports.org/science/tblite/)\n\nA port for FreeBSD is available\n\n```\npkg install science/tblite\n```\n\nIn case no package is available build the port using\n\n```\ncd /usr/ports/science/tblite\nmake install clean\n```\n\nFor more information see the [tblite port details](https://www.freshports.org/science/tblite/).\n\n\n### Building from source\n\nTo build *tblite* from the source code in this repository you need to have\na Fortran compiler supporting Fortran 2008 and one of the supported build systems:\n\n- [meson](https://mesonbuild.com) version 0.57.2 or newer, with\n  a build-system backend, *i.e.* [ninja](https://ninja-build.org) version 1.10 or newer\n- [cmake](https://cmake.org) version 3.14 or newer, with\n  a build-system backend, *i.e.* [ninja](https://ninja-build.org) version 1.10 or newer\n- [fpm](https://github.com/fortran-lang/fpm) version 0.3.0 or newer\n\nTo build this project from the source code in this repository you need to have\n- a Fortran compiler supporting Fortran 2008\n- [meson](https://mesonbuild.com) version 0.57.2 or newer\n- a build-system backend, *i.e.* [ninja](https://ninja-build.org) version 1.10 or newer\n- a LAPACK / BLAS provider, like MKL or OpenBLAS\n\nMeson is the primary build system and provides feature-complete functionality of this project.\nCMake and fpm support are available but the functionality of the project is limited.\nCurrently, *tblite* support GCC 8 and newer or Intel 18 and newer.\n\nDetailed installation instruction are available in the project documentation under the [installation category](https://tblite.readthedocs.io/en/latest/installation.html).\n\n\n#### Building with meson\n\nOptional dependencies are\n- asciidoctor to build the manual page\n- C compiler to test the C-API and compile the Python extension module\n- Python 3.6 or newer with the CFFI package installed to build the Python API\n\nSetup a build with\n\n```sh\nmeson setup _build\n```\n\nYou can select the Fortran compiler by the `FC` environment variable.\nTo compile and run the projects testsuite use\n\n```sh\nmeson test -C _build --print-errorlogs\n```\n\nTo run the more extensive testing for the available parametrizations use\n\n```sh\nmeson test -C _build --print-errorlogs --benchmark\n```\n\nIf the testsuites pass you can install with\n\n```sh\nmeson configure _build --prefix=/path/to/install\nmeson install -C _build\n```\n\nThis might require administrator access depending on the chosen install prefix.\nFor more details see the [meson installation instructions](https://tblite.readthedocs.io/en/latest/installation.html#meson-based-build).\n\n\n## Usage\n\nThis project provides multiple entry points for different usage scenarios.\nThe simplest way to check out this project is by using the command line driver.\n\n\n### Command line interface\n\nThe ``tblite`` runner executable provides full access to the implemented Hamiltonians, with the [``tblite-run``](man/tblite-run.1.adoc) subcommand.\nYou can run a single point calculation by providing a geometry input with\n\n```\ntblite run --method gfn2 coord\n```\n\nTo export a parametrization use the [``tblite-param``](man/tblite-param.1.adoc) subcommand\n\n```\ntblite param --method gfn2 --output gfn2-xtb.toml\n```\n\nThe parameter file can be inspected or modified and than used to perform single point calculations with\n\n```\ntblite run --param gfn2-xtb.toml coord\n```\n\nA preliminary interfaces for the parameter optimization is provided by the [``tblite-fit``](man/tblite-fit.1.adoc) subcommand.\nBy providing a external command to evaluate the data set in the input file and setting the parameters to relax the fit can be started with\n\n```\ntblite fit gfn2-xtb.toml input.toml\n```\n\nThe provided external program can callback to the main program to evaluate single points or create differences between data outputs using the [``tblite-tagdiff``](man/tblite-tagdiff.1.adoc) subcommand.\nBy adding the ``--dry-run`` option the setup of the parameter optimization can be inspected and with ``--copy copy.toml`` the input settings can be dumped for user inspection and tweaking.\n\nFor more details on all available subcommands checkout the [``tblite(1)``](man/tblite.1.adoc) man page and the respective subcommand man pages.\n\n\n## Documentation\n\nThe user documentation is available at [readthedocs](https://tblite.readthedocs.io).\nAdditionally, the [doxygen](https://doxygen.nl) generated API documentation is available [here](https://tblite.github.io/tblite).\n\nTo build the user documentation locally we use sphinx, install the dependencies you can use the *mamba* package manager\n\n```\nmamba create -n sphinx --file doc/requirements.txt\nmamba activate sphinx\n```\n\nThe documentation is build with\n\n```\nsphinx-build doc _doc\n```\n\nYou can inspect the generated documentation by starting a webserver\n\n```\npython3 -m http.server -d _doc\n```\n\nAnd open the down URL in a browser.\n\n\n## Contributing\n\nThis is a volunteer open source projects and contributions are always welcome.\nPlease, take a moment to read the [contributing guidelines](CONTRIBUTING.md) on how to get involved in tblite.\n\n\n## License\n\nThis project is free software: you can redistribute it and/or modify it under\nthe terms of the Lesser GNU General Public License as published by\nthe Free Software Foundation, either version 3 of the License, or\n(at your option) any later version.\n\nThis project is distributed in the hope that it will be useful,\nbut without any warranty; without even the implied warranty of\nmerchantability or fitness for a particular purpose.  See the\nLesser GNU General Public License for more details.\n\nUnless you explicitly state otherwise, any contribution intentionally\nsubmitted for inclusion in this project by you, as defined in the\nLesser GNU General Public license, shall be licensed as above, without any\nadditional terms or conditions.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftblite%2Ftblite","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftblite%2Ftblite","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftblite%2Ftblite/lists"}