{"id":13419252,"url":"https://github.com/psi4/psi4","last_synced_at":"2025-05-14T09:07:01.742Z","repository":{"id":7804079,"uuid":"9174469","full_name":"psi4/psi4","owner":"psi4","description":"Open-Source Quantum Chemistry – an electronic structure package in C++ driven by 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\u003cimg src=\"https://github.com/psi4/psi4media/blob/master/logos-psi4/psi4square.png\" height=150\u003e\n\n| **Status** | [![Azure DevOps builds](https://img.shields.io/azure-devops/build/psi4/e80489d7-9619-4512-8e7b-255e355b3ab8/1?logo=azure%20devops)](https://dev.azure.com/psi4/psi4/_build?definitionId=1) [![Codecov coverage](https://img.shields.io/codecov/c/github/psi4/psi4.svg?logo=Codecov\u0026logoColor=white)](https://codecov.io/gh/psi4/psi4) |\n| :------ | :------- |\n| **Latest Release** | [![Last release tag](https://img.shields.io/github/release/psi4/psi4.svg)](https://github.com/psi4/psi4/releases)  [![Commits since release](https://img.shields.io/github/commits-since/psi4/psi4/v1.8.svg)](https://github.com/psi4/psi4/releases/tag/v1.8) [![python](https://img.shields.io/badge/python-3.8%2C%203.9%2C%203.10%2C%203.11%2C%203.12-blue.svg)](https://psicode.org/psi4manual/master/introduction.html#supported-systems) |\n| **Communication** | [![User site](https://img.shields.io/badge/home-Psi4-5077AB.svg)](https://psicode.org/) [![docs latest](https://img.shields.io/badge/docs-latest-5077AB.svg?logo=read%20the%20docs)](https://psicode.org/psi4manual/master/index.html) [![chat on forum](https://img.shields.io/badge/chat-on_forum-808493.svg?logo=Discourse\u0026logoColor=white)](http://forum.psicode.org/) [![dev chat on slack](https://img.shields.io/badge/dev_chat-on_slack-808493.svg?logo=slack)](https://join.slack.com/t/psi4/shared_invite/zt-5s36s4rb-SQH6_AWyfWOqlKYN3cFs4Q) |\n| **Foundation** | [![license](https://img.shields.io/github/license/psi4/psi4.svg)](https://opensource.org/licenses/LGPL-3.0) [![platforms](https://img.shields.io/badge/Platforms-Linux%2C%20MacOS%2C%20MacOS%20Silicon%2C%20Windows%2C%20Windows%20WSL-orange.svg)](https://psicode.org/psi4manual/master/introduction.html#supported-systems) [![python](https://img.shields.io/badge/python-3.8%2C%203.9%2C%203.10%2C%203.11%2C%203.12-blue.svg)](https://psicode.org/psi4manual/master/introduction.html#supported-systems) |\n| **Installation** | [![obtain latest](https://img.shields.io/badge/obtain-latest-green.svg)](https://psicode.netlify.com/installs/latest) [![Conda](https://img.shields.io/conda/v/conda-forge/psi4.svg)](https://anaconda.org/conda-forge/psi4) [![Anaconda-Server Badge](https://anaconda.org/conda-forge/psi4/badges/latest_release_relative_date.svg)](https://anaconda.org/conda-forge/psi4) |\n| **Demo** | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/psi4/psi4/56fbc7787af67dabdf1897d0dfe4263d8d97e241?urlpath=lab%2Ftree%2Fdoc%2Fsphinxman%2Fsource%2Fpsiapi.ipynb) |\n\n\u003c!--  --\u003e\n\u003c!-- [![Last release date](https://img.shields.io/github/release-date/psi4/psi4.svg)](https://github.com/psi4/psi4/releases) --\u003e\n\u003c!-- [![Anaconda-Server Badge](https://anaconda.org/psi4/psi4/badges/version.svg)](https://anaconda.org/psi4/psi4) --\u003e\n\n\u003c!--\u003ca href=\"https://psi4.slack.com/messages\"\u003e \u003cimg src=\"https://img.shields.io/badge/dev_chat-on_slack-808493.svg\" /\u003e\u003c/a\u003e\n\u003ca href=\"mailto:psi4aiqc+slackinvite@gmail.com?subject=request slack invite (incl. who, where, email)\"\u003e \u003cimg src=\"https://img.shields.io/badge/dev_chat-invite-808493.svg\" /\u003e\u003c/a\u003e --\u003e\n\n\u003c!--[![Anaconda-Server Badge](https://anaconda.org/psi4/psi4/badges/installer/conda.svg)](https://anaconda.org/psi4/psi4) \n[![Anaconda-Server Badge](https://anaconda.org/psi4/psi4/badges/platforms.svg)](https://anaconda.org/psi4/psi4) --\u003e\n\n\u003c!--\n| **PR Activity** | \n[![commit activity](https://img.shields.io/github/commit-activity/y/psi4/psi4.svg)](https://github.com/psi4/psi4/graphs/contributors) \n[![issues-pr-closed](https://img.shields.io/github/issues-pr-closed-raw/psi4/psi4.svg)](https://github.com/psi4/psi4/pulls)\n--\u003e\n\nPsi4 is an open-source suite of *ab initio* quantum chemistry programs\ndesigned for efficient, high-accuracy simulations of\nmolecular properties. We routinely perform computations with \u003e2500 basis functions on multi-core machines.\n\nWith computationally demanding portions written in C++, exports\nof many C++ classes into Python via Pybind11, and a flexible Python driver, Psi4\nstrives to be friendly to both users and developers.\n\n* **Users' Website**  www.psicode.org\n\n* **Downloading and Installing Psi4** https://psicode.org/psi4manual/master/build_faq.html (for the CMake adept, see [CMakeLists.txt](CMakeLists.txt#L27)\n\n* **Manual**  [http://bit.ly/psi4manual](https://psicode.org/psi4manual/master/index.html) (built nightly from master branch) or https://psicode.org/psi4manual/1.4.0/index.html (last release)\n\n* **Tutorial** https://psicode.org/psi4manual/master/tutorial.html for Psithon (``psi4 job.in``), https://psicode.org/psi4manual/master/psiapi.html for PsiAPI (``python job.py``)\n\n* **Forum** http://forum.psicode.org\n\n* **Communication \u0026 Support** https://psicode.org/psi4manual/master/introduction.html#technical-support\n\n* **GitHub**  https://github.com/psi4/psi4 (authoritative repository)\n\n* **Continuous Integration Status** [![Azure DevOps builds](https://img.shields.io/azure-devops/build/psi4/e80489d7-9619-4512-8e7b-255e355b3ab8/1/master.svg?logo=azure%20devops)](https://dev.azure.com/psi4/psi4/_build?definitionId=1) on Linux and Windows\n\n* **Anaconda**  https://anaconda.org/psi4 (binary available for Linux, Mac, Mac Silicon, Windows, and WSL Windows [![Binstar Badge](https://anaconda.org/psi4/psi4/badges/downloads.svg)](https://anaconda.org/psi4/psi4) ) [![Binstar Badge](https://anaconda.org/conda-forge/psi4/badges/downloads.svg)](https://anaconda.org/conda-forge/psi4) ) [instructions](https://psicode.org/psi4manual/master/conda.html#how-to-install-a-psi4-binary-with-the-psi4conda-installer-download-site)\n\n* **Coverage** Python and C++ source code lines hit by running most of the test suite. [![codecov](https://img.shields.io/codecov/c/github/psi4/psi4.svg?logo=Codecov\u0026logoColor=white)](https://codecov.io/gh/psi4/psi4)\n\n* **Interested Developers**  https://psicode.org/developers.php (replacement page needed) (welcome to fork psi4/psi4 and follow [GitHub contribution procedure](https://psicode.org/psi4manual/master/build_obtaining.html#faq-githubworkflow)) [![PRs welcome](https://img.shields.io/badge/PRs-welcome-yellow.svg)](http://makeapullrequest.com)\n\n* **Sample Inputs**  http://www.psicode.org/psi4manual/master/testsuite.html (also in [`samples/`](samples))\n\n* **Download Tarball** https://github.com/psi4/psi4/releases \n\n\u003c!--* **Build Dashboard** https://testboard.org/cdash/index.php?project=Psi\n\n* **YouTube Channel** https://www.youtube.com/psitutorials--\u003e\n\n\nLicense [![license](https://img.shields.io/github/license/psi4/psi4.svg)](https://opensource.org/licenses/LGPL-3.0)\n=======\n\nPsi4: an open-source quantum chemistry software package\n\nCopyright (c) 2007-2024 The Psi4 Developers.\n\nThe copyrights for code used from other parties are included in\nthe corresponding files.\n\nPsi4 is free software; you can redistribute it and/or modify\nit under the terms of the GNU Lesser General Public License as published by\nthe Free Software Foundation, version 3.\n\nPsi4 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\nYou should have received a copy of the GNU Lesser General Public License along\nwith Psi4; if not, write to the Free Software Foundation, Inc.,\n51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.\n\nThe full text of the GNU Lesser General Public License (version 3) is included in the\nCOPYING.LESSER file of this repository, and can also be found\n[here](https://www.gnu.org/licenses/lgpl.txt).\n\n\nCitation [![doi](https://img.shields.io/badge/doi-10.1063/5.0006002-5077AB.svg)](https://doi.org/10.1063/5.0006002)\n========\n\nThe journal article reference describing Psi4 is:\n\nD. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\nM. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,\nA. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,\nR. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,\nJ. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\nB. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,\nK. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\nF. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,\n\"Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry\",\nJ. Chem. Phys. 152(18) 184108 (2020).\n\n* [![doi](https://img.shields.io/badge/doi-10.1021/acs.jctc.7b00174-5077AB.svg)](https://doi.org/10.1021/acs.jctc.7b00174) for Psi4 v1.1\n* [![doi](https://img.shields.io/badge/doi-10.1021/acs.jctc.8b00286-5077AB.svg)](https://doi.org/10.1021/acs.jctc.8b00286) for Psi4NumPy\n* [![doi](https://img.shields.io/badge/doi-10.1002/wcms.93-5077AB.svg)](https://doi.org/10.1002/wcms.93) for Psi4 alpha releases\n* [![doi](https://img.shields.io/badge/doi-10.1002/jcc.20573-5077AB.svg)](https://doi.org/10.1002/jcc.20573) for Psi3\n","funding_links":[],"categories":["Chemistry","C++","TODO scan for Android support in followings","Quantum Physics","شیمی"],"sub_categories":["Sound","کار با زمان و تقویم"],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpsi4%2Fpsi4","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpsi4%2Fpsi4","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpsi4%2Fpsi4/lists"}