{"id":20795245,"url":"https://github.com/theochem/gbasis","last_synced_at":"2025-04-05T11:07:30.601Z","repository":{"id":47299597,"uuid":"168200589","full_name":"theochem/gbasis","owner":"theochem","description":"Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.","archived":false,"fork":false,"pushed_at":"2024-10-02T01:36:04.000Z","size":13475,"stargazers_count":45,"open_issues_count":23,"forks_count":24,"subscribers_count":13,"default_branch":"master","last_synced_at":"2025-03-29T10:05:20.180Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"http://gbasis.qcdevs.org/","language":"Jupyter Notebook","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.md","changelog":null,"contributing":"CONTRIBUTING.md","funding":null,"license":"LICENSE","code_of_conduct":"CODE_OF_CONDUCT.md","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":"2019-01-29T17:52:08.000Z","updated_at":"2025-03-20T18:01:25.000Z","dependencies_parsed_at":"2022-08-28T04:50:34.880Z","dependency_job_id":"404c4309-f11b-41f9-acc0-5ea841d84b36","html_url":"https://github.com/theochem/gbasis","commit_stats":{"total_commits":326,"total_committers":10,"mean_commits":32.6,"dds":"0.26993865030674846","last_synced_commit":"e367156752681496cea2e72458ee7424c5058947"},"previous_names":[],"tags_count":3,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fgbasis","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fgbasis/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fgbasis/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fgbasis/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/theochem","download_url":"https://codeload.github.com/theochem/gbasis/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247325693,"owners_count":20920714,"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":[],"created_at":"2024-11-17T16:20:35.544Z","updated_at":"2025-04-05T11:07:30.567Z","avatar_url":"https://github.com/theochem.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# GBasis\n\n[![This project supports Python 3.9+](https://img.shields.io/badge/Python-3.9+-blue.svg)](https://python.org/downloads)\n[![pytest](https://github.com/theochem/gbasis/actions/workflows/pytest.yaml/badge.svg?branch=master)](https://github.com/theochem/gbasis/actions/workflows/pytest.yaml)\n[![codecov](https://codecov.io/gh/theochem/gbasis/graph/badge.svg?token=QPUfAWj7vf)](https://codecov.io/gh/theochem/gbasis)\n[![PyPI](https://img.shields.io/pypi/v/qc-gbasis.svg)](https://pypi.python.org/pypi/qc-gbasis/)\n![License](https://img.shields.io/github/license/theochem/gbasis)\n[![documentation](https://github.com/theochem/gbasis/actions/workflows/build_website.yaml/badge.svg?branch=master)](https://github.com/theochem/gbasis/actions/workflows/build_website.yaml)\n\n## About\n\n`gbasis` is a pure-Python package for analytical integration and evaluation of Gaussian-type orbitals\nand their related quantities. The goal is to build a set of tools for the quantum chemistry community\nthat are easily accessible and extendable to facilitate future scientific works.\n\nSince basis set manipulation is often slow, quantum chemistry packages in Python often interface to\na lower-level language, such as C++ and Fortran, resulting in a complicated build process and limited\ndistribution. The hope is that `gbasis` can fill in this gap without a significant difference in performance.\n\nSee [the `gbasis` website](https://gbasis.qcdevs.org/) for more information, tutorials and examples,\nand API documentation.\n\n## Citation\n\nPlease use the following citation in any publication using `gbasis` library:\n\n\u003e **\"GBasis: A Python Library for Evaluating Functions, Functionals, and Integrals Expressed with\n\u003e Gaussian Basis Functions.\\\"**,\n\u003e T. D. Kim, L. Pujal, M. Richer, M. van Zyl, M. Martínez-González, A. Tehrani, V. Chuiko,\n\u003e G. Sánchez-Díaz, W. Sanchez, W. Adams, X. Huang, B. D. Kelly, E. Vöhringer-Martinez,\n\u003e T. Verstraelen, F. Heidar-Zadeh, and P. W. Ayers,\n\u003e [J. Chem. Phys. 161, 042503 (2024)](https://doi.org/10.1063/5.0216776).\n\n## Installation\n\nTo install the latest release of `qc-gbasis`, run as follows:\n\n```bash\npython -m pip install qc-gbasis\n```\n\nSee https://gbasis.qcdevs.org/installation.html for full details.\n\n## Contributing\n\nWe welcome contributions of all kinds, such as new features,\nimprovements, bug fixes, and documentation clarifications. Please read\nour [Contributor Guide](https://iodata.qcdevs.org/contributing.html) and\n[Code of Conduct](https://github.com/theochem/.github/blob/main/CODE_OF_CONDUCT.md)\nfor more details.\n\n## Feature List (Partial)\n\nThis is a partial list of the features that are supported in `gbasis`:\n\n### Importing basis set\n\n- from Gaussian94 basis set file (`gbasis.parsers.parse_gbs`)\n- from NWChem basis set file (`gbasis.parsers.parse_nwchem`)\n- from `iodata` (`gbasis.wrappers.from_iodata`)\n- from `pyscf` (`gbasis.wrappers.from_pyscf`)\n\n### Evaluations\n\n- of basis sets (`gbasis.eval.evaluate_basis`)\n- of arbitrary derivative of basis sets (`gbasis.eval_deriv.evaluate_deriv_basis`)\n- of density (`gbasis.density.evaluate_density`)\n- of arbitrary derivative of density (`gbasis.density.evaluate_deriv_density`)\n- of gradient of density (`gbasis.density.evaluate_density_gradient`)\n- of Laplacian of density (`gbasis.density.evaluate_density_laplacian`)\n- of Hessian of density (`gbasis.density.evaluate_density_hessian`)\n- of stress tensor (`gbasis.stress_tensor.evaluate_stress_tensor`)\n- of Ehrenfest force (`gbasis.stress_tensor.evaluate_ehrenfest_force`)\n- of Ehrenfest Hessian (`gbasis.stress_tensor.evaluate_ehrenfest_hessian`)\n- of positive-definite kinetic energy (`gbasis.density.evaluate_posdef_kinetic_energy_density`)\n- of general form of the kinetic energy (`gbasis.density.evaluate_general_kinetic_energy_density`)\n- of electrostatic potential (`gbasis.electrostatic_potential.electrostatic_potential`)\n\n### Integrals\n\n- overlap integrals of a basis set (`gbasis.overlap.overlap_integral`)\n- overlap integrals between two basis sets (`gbasis.overlap_asymm.overlap_integral_asymmetric`)\n- arbitrary multipole moment integral (`gbasis.moment.moment_integral`)\n- kinetic energy integral (`gbasis.kinetic_energy.kinetic_energy.integral`)\n- momentum integral (`gbasis.momentum.momentum_integral`)\n- angular momentum integral (`gbasis.angular_momentum.angular_momentum_integral`)\n- point charge interaction integral (`gbasis.point_charge.point_charge_integral`)\n- nuclear-electron attraction integral (`gbasis.point_charge.point_charge_integral`)\n- electron-electron repulsion integral (`gbasis.electron_repulsion.electron_repulsion_integral`)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fgbasis","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftheochem%2Fgbasis","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fgbasis/lists"}