{"id":22276266,"url":"https://github.com/grimme-lab/xtb-python","last_synced_at":"2025-04-06T20:13:47.742Z","repository":{"id":39889564,"uuid":"266142708","full_name":"grimme-lab/xtb-python","owner":"grimme-lab","description":"Python API for the extended tight binding program package","archived":false,"fork":false,"pushed_at":"2024-04-10T04:25:39.000Z","size":128,"stargazers_count":92,"open_issues_count":34,"forks_count":29,"subscribers_count":5,"default_branch":"main","last_synced_at":"2024-04-25T23:00:34.129Z","etag":null,"topics":["computational-chemistry","quantum-chemistry","tight-binding"],"latest_commit_sha":null,"homepage":"https://xtb-python.readthedocs.io","language":"Python","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/grimme-lab.png","metadata":{"files":{"readme":"README.rst","changelog":null,"contributing":"CONTRIBUTING.rst","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}},"created_at":"2020-05-22T15:20:49.000Z","updated_at":"2024-06-06T22:43:42.750Z","dependencies_parsed_at":"2024-06-06T22:55:41.819Z","dependency_job_id":null,"html_url":"https://github.com/grimme-lab/xtb-python","commit_stats":{"total_commits":45,"total_committers":7,"mean_commits":6.428571428571429,"dds":0.1777777777777778,"last_synced_commit":"a32309a43e5a6572b033814eacf396328a2a36ed"},"previous_names":[],"tags_count":3,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/grimme-lab%2Fxtb-python","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/grimme-lab%2Fxtb-python/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/grimme-lab%2Fxtb-python/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/grimme-lab%2Fxtb-python/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/grimme-lab","download_url":"https://codeload.github.com/grimme-lab/xtb-python/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247543595,"owners_count":20955865,"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":["computational-chemistry","quantum-chemistry","tight-binding"],"created_at":"2024-12-03T14:14:19.647Z","updated_at":"2025-04-06T20:13:47.720Z","avatar_url":"https://github.com/grimme-lab.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"Python API for the extended tight binding program\n=================================================\n\n.. image:: https://img.shields.io/conda/vn/conda-forge/xtb-python.svg\n   :alt: Conda Version\n   :target: https://anaconda.org/conda-forge/xtb-python\n.. image:: https://img.shields.io/github/license/grimme-lab/xtb-python\n   :alt: License\n   :target: COPYING.LESSER\n.. image:: https://readthedocs.org/projects/xtb-python/badge/?version=latest\n   :alt: Documentation Status\n   :target: https://xtb-python.readthedocs.io/en/latest/?badge=latest\n.. image:: https://img.shields.io/lgtm/grade/python/g/grimme-lab/xtb-python.svg\n   :alt: LGTM\n   :target: https://lgtm.com/projects/g/grimme-lab/xtb-python/context:python\n.. image:: https://codecov.io/gh/grimme-lab/xtb-python/branch/main/graph/badge.svg\n   :alt: Codecov\n   :target: https://codecov.io/gh/grimme-lab/xtb-python\n   \n\nThis repository hosts the Python API for the extended tight binding (``xtb``) program.\n\n **Warning** :warning: : ``xtb-python`` is no longer in active development. We recommend using `tblite \u003chttps://github.com/tblite/tblite\u003e`_ instead.\n\nThe idea of this project is to provide the ``xtb`` API for Python *without*\nrequiring an additional ``xtb`` installation.\n\n\nInstallation\n------------\n\nDepending on what you plan to do with ``xtb-python`` there are two recommended\nways to install.\n\n* If you plan to use this project in your workflows, follow the \n  Conda Installation section.\n* If you plan to develop on this project, proceed\n  with the Build from Source section.\n\nFor more details visit the `documentation \u003chttps://xtb-python.readthedocs.io/en/latest/installation.html\u003e`_.\n\n\nConda Installation\n~~~~~~~~~~~~~~~~~~\n\nInstalling ``xtb-python`` from the ``conda-forge`` channel can be achieved by adding ``conda-forge`` to your channels with:\n\n.. code::\n\n   conda config --add channels conda-forge\n\nOnce the ``conda-forge`` channel has been enabled, ``xtb-python`` can be installed with:\n\n.. code::\n\n   conda install xtb-python\n\nIt is possible to list all of the versions of ``xtb-python`` available on your platform with:\n\n.. code::\n\n   conda search xtb-python --channel conda-forge\n\n\nBuild from Source\n~~~~~~~~~~~~~~~~~\n\nThe project is build with meson, the exact dependencies are defined by the ``xtb``\nproject, in summary it requires a Fortran and a C compiler as well as a\nlinear algebra backend. Make yourself familiar with building ``xtb`` first!\n\nAdditionally this project requires a development version of Python installed.\nAlso ensure that you have the ``numpy`` and ``cffi`` packages installed,\nconfigure the build of the extension with.\n\nAll steps to build the project are automated using\n\n.. code::\n\n   pip install .\n\nTo pass options to the meson build of xtb use ``--config-setting setup-args=\"-Dxtb-6.5.1:la_backend=openblas\"`` to set for example the linear algebra backend to OpenBLAS.\n\n\nContributing\n------------\n\nContributions to this open source project are very welcome. Before starting,\nreview our `contributing guidelines \u003cCONTRIBUTING.rst\u003e`_ first, please.\n\n\nLicense\n-------\n\n``xtb-python`` is free software: you can redistribute it and/or modify it under\nthe terms of the GNU Lesser 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\n``xtb-python`` 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\nGNU Lesser General Public License for more details.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgrimme-lab%2Fxtb-python","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fgrimme-lab%2Fxtb-python","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgrimme-lab%2Fxtb-python/lists"}