{"id":20795262,"url":"https://github.com/theochem/atomdb","last_synced_at":"2025-05-06T00:50:09.990Z","repository":{"id":41248552,"uuid":"464221408","full_name":"theochem/AtomDB","owner":"theochem","description":"An Extended Periodic Table of Neutral and Charged Atomic Species","archived":false,"fork":false,"pushed_at":"2025-04-11T20:21:05.000Z","size":180040,"stargazers_count":24,"open_issues_count":17,"forks_count":15,"subscribers_count":6,"default_branch":"master","last_synced_at":"2025-05-06T00:49:25.605Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"http://atomdb.qcdevs.org/","language":"Jupyter Notebook","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-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":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,"publiccode":null,"codemeta":null}},"created_at":"2022-02-27T18:36:41.000Z","updated_at":"2025-04-11T20:21:10.000Z","dependencies_parsed_at":"2024-11-12T20:34:44.447Z","dependency_job_id":null,"html_url":"https://github.com/theochem/AtomDB","commit_stats":null,"previous_names":[],"tags_count":9,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2FAtomDB","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2FAtomDB/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2FAtomDB/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2FAtomDB/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/theochem","download_url":"https://codeload.github.com/theochem/AtomDB/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":252601674,"owners_count":21774657,"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":"2024-11-17T16:20:41.970Z","updated_at":"2025-05-06T00:50:09.774Z","avatar_url":"https://github.com/theochem.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"\u003c!--\nThis file is part of AtomDB.\n\nAtomDB is free software: you can redistribute it and/or modify it under\nthe terms of the GNU General Public License as published by the Free\nSoftware Foundation, either version 3 of the License, or (at your\noption) any later version.\n\nAtomDB is distributed in the hope that it will be useful, but WITHOUT\nANY WARRANTY; without even the implied warranty of MERCHANTABILITY or\nFITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License\nfor more details.\n\nYou should have received a copy of the GNU General Public License\nalong with AtomDB. If not, see \u003chttp://www.gnu.org/licenses/\u003e.\n--\u003e\n\n\n\u003cdiv style=\"text-align:left\"\u003e\n  \u003c!-- \u003ch1 style=\"margin-right: 20px;\"\u003eThe Selector Library\u003c/h1\u003e --\u003e\n  \u003cimg src=\"https://github.com/theochem/AtomDB/blob/master/website/logo_small.png?raw=true\" alt=\"Logo\" width=\"200\"\u003e\n\u003c/div\u003e\n\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/AtomDB/actions/workflows/pytest.yaml/badge.svg?branch=master)](https://github.com/theochem/AtomDB/actions/workflows/pytest.yaml)\n[![PyPI](https://img.shields.io/pypi/v/qc-AtomDB.svg)](https://pypi.python.org/pypi/qc-AtomDB/)\n![License](https://img.shields.io/github/license/theochem/AtomDB)\n[![pages-build-deployment](https://github.com/theochem/AtomDB/actions/workflows/pages/pages-build-deployment/badge.svg)](https://github.com/theochem/AtomDB/actions/workflows/pages/pages-build-deployment)\n\n# AtomDB\n\n## About\n\nAtomDB is a versatile, free, and open-source Python library for accessing and managing atomic and\npromolecular properties. It serves as an extended database or periodic table of neutral and charged\natomic properties, offering accurate experimental and computational data for various atomic\ncharge/multiplicity states. AtomDB is a [QC-Devs](https://qcdevs.org/) project.\n\n## Documentation\n\nAtomDB's documentation, including installation and usage instructions, as well as API documentation, is available at [atomdb.qcdevs.org](https://atomdb.qcdevs.org/).\n\n### Functionality\n\n- **Atomic scalar properties**\n\n  AtomDB provides a wide range of atomic properties for neutral and charged atoms, including: **Atomic number**, **Atomic symbol**, **Atomic mass**, **Atomic radius**, **van der Waals radius**, **Covalent radius**, **Ionization potential**, **Electron affinity**, **Electronegativity**, **Atomic polarizability**.\n\n- **Point dependent properties**\n\n  AtomDB provides functions to calculate point-dependent properties, such as:\n  **Electron density** $\\rho(r)$,\n  **Electron density gradient** $\\nabla \\rho(r)$,\n  **Electron density Laplacian** $\\nabla^2 \\rho(r)$,\n  **Electron density Hessian** $\\nabla^2 \\rho(r)$ (for these properties, only the radial part is provided),\n  and **Kinetic energy density** $ked(r)$.\n\n  The computation of contributions per orbital, set of orbitals, or spin to these properties is also supported.\n\n- **Promolecular properties**\n\n  AtomDB provides the capabilities to create promolecular models, and then estimate molecular properties from the atomic properties.\n\n- **Dumping and loading**\n\n  AtomDB provides the capability to dump and load atomic properties to and from JSON files.\n\nFor a complete list of available properties, see [this\ntable](https://atomdb.qcdevs.org/api/index.html#properties).\n\n## Installation\n\nWe recommend using Python 3.9 or later. The `qc-grid` is need to run `AtomDB`. You can install it\nfrom source for now:\n\n```bash\npip install git+https://github.com/theochem/grid.git\n```\n\nThen,\n`qc-AtomDB` can be installed using `pip`:\n\n```bash\npip install qc-AtomDB\n\n```\n\n\n## Contributing\n\nWe welcome any contributions to the AtomDB library in accordance with our [Code of Conduct](https://qcdevs.org/guidelines/qcdevs_code_of_conduct/). Please see our [Contributing Guidelines](https://qcdevs.org/guidelines/).\nPlease report any issues you encounter while using AtomDB on GitHub Issues.\n\nFor further information and inquiries, please contact us at [qcdevs@gmail.com](mailto:qcdevs@gmail.com).\n\n## Citing AtomDB\n\nPlease use the following citation in any publication using AtomDB:\n\n```bibtex\n@Article{atomdb,\n    author  = {S{\\'a}nchez D{\\'i}az, Gabriela and Richer, Michelle and\n               Mart\\'{i}nez Gonz\\'{a}lez, Marco and van Zyl, Maximilian and\n               Pujal, Leila and Tehrani, Alireza and Bianchi, Julianna and\n               Chuiko, Valerii and Erhard, Jannis and Ayers, Paul W. and\n               Heidar-Zadeh, Farnaz},\n    title   = {{AtomDB: A Python Library for Atomic and Promolecular Properties}},\n    journal = {-},\n    year    = {2024},\n    url     = {https://atomdb.qcdevs.org/},\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fatomdb","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftheochem%2Fatomdb","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fatomdb/lists"}