{"id":20795263,"url":"https://github.com/theochem/cgbasis","last_synced_at":"2025-10-12T18:07:41.572Z","repository":{"id":141457648,"uuid":"100189920","full_name":"theochem/cgbasis","owner":"theochem","description":"C++ library for Gaussian basis function evaluation \u0026 integrals","archived":false,"fork":false,"pushed_at":"2024-02-06T18:14:26.000Z","size":9873,"stargazers_count":8,"open_issues_count":18,"forks_count":4,"subscribers_count":5,"default_branch":"master","last_synced_at":"2025-07-01T10:03:42.747Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"https://gbasis.readthedocs.io/en/latest/index.html","language":"C++","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/theochem.png","metadata":{"files":{"readme":"README.rst","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","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}},"created_at":"2017-08-13T16:31:52.000Z","updated_at":"2024-02-10T18:39:42.000Z","dependencies_parsed_at":"2024-02-06T19:27:55.457Z","dependency_job_id":"ee99aeac-2cb3-4cf0-b1c3-e5972a6bc788","html_url":"https://github.com/theochem/cgbasis","commit_stats":null,"previous_names":[],"tags_count":25,"template":false,"template_full_name":null,"purl":"pkg:github/theochem/cgbasis","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fcgbasis","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fcgbasis/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fcgbasis/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fcgbasis/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/theochem","download_url":"https://codeload.github.com/theochem/cgbasis/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fcgbasis/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":273619351,"owners_count":25138237,"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","status":"online","status_checked_at":"2025-09-04T02:00:08.968Z","response_time":61,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"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":[],"created_at":"2024-11-17T16:20:44.228Z","updated_at":"2025-10-12T18:07:36.553Z","avatar_url":"https://github.com/theochem.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"CGBasis\n======\n|Travis|\n|Conda|\n|Pypi|\n|Codecov|\n|Version|\n|CondaVersion|\n\nAbout\n-----\nCGBasis is a HORTON3 package for calculating Gaussian Basis integrals. To read\nthe documentation, please see here: https://gbasis.readthedocs.io/en/latest/index.html.\n\nCGBasis was originally conceived as the high-performance version of `GBasis \u003chttps://github.com/theochem/gbasis\u003e`_. It is no longer actively\nmaintained because, for most purposes, GBasis has good enough performance either innately, or through\nits links to `libcint \u003chttps://github.com/sunqm/libcint\u003e`_. It seemed wiser to focus our efforts as a community on GBasis.\n\nWe would encourage users to try `Gbasis \u003cgbasis.qcdevs.org\u003e`_ and fall back on CGBasis or the similar utilities in `HORTON 2.x \u003chttps://github.com/theochem/horton\u003e`_ only where needed.\n\nLicense\n-------\n\nCGBasis is distributed under GPL License version 3 (GPLv3).\n\n\nDependencies\n------------\n\nCGbasis is built using conda:\n\nIt is provided in the conda **theochem** channel.\n\n\nInstallation (from Conda)\n-------------------------\n\nTo install GBasis:\n\n```\n$ conda install -c theochem gbasis\n```\n\nInstallation (from source)\n--------------------------\n\nIf you wish to build from source, you will need the **conda-build** package\nto build it.\n\nYou must set the PROJECT_VERSION and MYCONDAPY environmental variables to\nemulate the travis build environment.\n\nFrom project root, issue some variation of:\n\n```\n$ PROJECT_VERSION=0.0.0 MYCONDAPY=3.7 conda-build -c theochem tools/conda.recipe\n```\n\nInstallation (manual)\n---------------------\n\nAdvanced developers may build by hand using the dependencies listed below,\nbut the procedure is entirely unsupported. You are responsible for setting\nthe proper flags to find headers and linking through the setuptools -I, -L cli options.\n\nThe following dependencies will be necessary for GBasis to build properly,\n\n* Python \u003e= 3.6\n* SciPy \u003e= 0.11.0\n* NumPy \u003e= 1.9.1\n* Nosetests \u003e= 1.1.2\n* Libint = 2.0.3\n* gcc/clang with C++ 1x support\n\n\nTesting\n-------\n\nThe tests are automatically run when building with conda, but you may try\nthem again on your own machine:\n\n```\n$ nosetests -v gbasis\n```\n\n.. |Travis| image:: https://travis-ci.org/theochem/gbasis.svg?branch=master\n    :target: https://travis-ci.org/theochem/gbasis\n.. |Version| image:: https://img.shields.io/pypi/pyversions/gbasis.svg\n.. |Pypi| image:: https://img.shields.io/pypi/v/gbasis.svg\n    :target: https://pypi.python.org/pypi/gbasis/0.1.3\n.. |Codecov| image:: https://img.shields.io/codecov/c/github/theochem/gbasis/master.svg\n    :target: https://codecov.io/gh/theochem/gbasis\n.. |Conda| image:: https://img.shields.io/conda/v/theochem/gbasis.svg\n    :target: https://anaconda.org/theochem/gbasis\n.. |CondaVersion| image:: https://img.shields.io/conda/pn/theochem/gbasis.svg\n    :target: https://anaconda.org/theochem/gbasis\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fcgbasis","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftheochem%2Fcgbasis","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fcgbasis/lists"}