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https://github.com/psi4/psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
https://github.com/psi4/psi4

c-plus-plus chemistry computational-chemistry physics python quantum-chemistry

Last synced: about 2 months ago
JSON representation

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Host: GitHub
URL: https://github.com/psi4/psi4
Owner: psi4
License: lgpl-3.0
Created: 2013-04-02T16:21:04.000Z (about 11 years ago)
Default Branch: master
Last Pushed: 2024-01-25T22:30:59.000Z (5 months ago)
Last Synced: 2024-01-30T21:58:34.165Z (5 months ago)
Topics: c-plus-plus, chemistry, computational-chemistry, physics, python, quantum-chemistry
Language: C++
Homepage: http://psicode.org
Size: 130 MB
Stars: 880
Watchers: 64
Forks: 423
Open Issues: 380
Metadata Files:
- Readme: README.md
- Contributing: .github/CONTRIBUTING.md
- License: COPYING
- Support: .github/SUPPORT.md

Lists

awesome-cpp - Psi - An ab initio computational chemistry package. [GPL] [website](https://psicode.org/) (Chemistry)
awesome-physics - Psi4 - Open-source Quantum Chemistry (Quantum Physics / Sound)
fucking-awesome-cpp - Psi - An ab initio computational chemistry package. [GPL] 🌎 [website](psicode.org/) (Chemistry)
awesome-cpp-completed - Psi - An ab initio computational chemistry package. [GPL] [website](https://psicode.org/) (Chemistry)
awesome-cpp - Psi - An ab initio computational chemistry package. [GPL] [website](https://psicode.org/) (Chemistry)
awesome-cpp - Psi - An ab initio computational chemistry package. [GPL] [website](https://psicode.org/) (Chemistry)
awesome-cpp-completed - Psi - An ab initio computational chemistry package. [GPL] [website](https://psicode.org/) (Chemistry)
awesome-cpp - Psi - An ab initio computational chemistry package. [GPL] [website](https://psicode.org/) (Chemistry)
awesome-android-cpp - psi4/psi4 - Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python (TODO scan for Android support in followings)
awesome-stars - psi4/psi4 - Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python (C++)

README

        # 

| **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&logoColor=white)](https://codecov.io/gh/psi4/psi4) |

| :------ | :------- |

| **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) |

| **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&logoColor=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) |

| **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) |

| **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) |

| **Demo** | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/psi4/psi4/56fbc7787af67dabdf1897d0dfe4263d8d97e241?urlpath=lab%2Ftree%2Fdoc%2Fsphinxman%2Fsource%2Fpsiapi.ipynb) |

Psi4 is an open-source suite of *ab initio* quantum chemistry programs

designed for efficient, high-accuracy simulations of

molecular properties. We routinely perform computations with >2500 basis functions on multi-core machines.

With computationally demanding portions written in C++, exports

of many C++ classes into Python via Pybind11, and a flexible Python driver, Psi4

strives to be friendly to both users and developers.

* **Users' Website**  www.psicode.org

* **Downloading and Installing Psi4** https://psicode.org/psi4manual/master/build_faq.html (for the CMake adept, see [CMakeLists.txt](CMakeLists.txt#L27)

* **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)

* **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``)

* **Forum** http://forum.psicode.org

* **Communication & Support** https://psicode.org/psi4manual/master/introduction.html#technical-support

* **GitHub**  https://github.com/psi4/psi4 (authoritative repository)

* **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

* **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)

* **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&logoColor=white)](https://codecov.io/gh/psi4/psi4)

* **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)

* **Sample Inputs**  http://www.psicode.org/psi4manual/master/testsuite.html (also in [`samples/`](samples))

* **Download Tarball** https://github.com/psi4/psi4/releases 

License [![license](https://img.shields.io/github/license/psi4/psi4.svg)](https://opensource.org/licenses/LGPL-3.0)

=======

Psi4: an open-source quantum chemistry software package

Copyright (c) 2007-2023 The Psi4 Developers.

The copyrights for code used from other parties are included in

the corresponding files.

Psi4 is free software; you can redistribute it and/or modify

it under the terms of the GNU Lesser General Public License as published by

the Free Software Foundation, version 3.

Psi4 is distributed in the hope that it will be useful,

but WITHOUT ANY WARRANTY; without even the implied warranty of

MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the

GNU Lesser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along

with Psi4; if not, write to the Free Software Foundation, Inc.,

51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.

The full text of the GNU Lesser General Public License (version 3) is included in the

COPYING.LESSER file of this repository, and can also be found

[here](https://www.gnu.org/licenses/lgpl.txt).

Citation [![doi](https://img.shields.io/badge/doi-10.1063/5.0006002-5077AB.svg)](https://doi.org/10.1063/5.0006002)

========

The journal article reference describing Psi4 is:

D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,

M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,

A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,

R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,

J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,

B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,

K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,

F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,

"Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry",

J. Chem. Phys. 152(18) 184108 (2020).

* [![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

* [![doi](https://img.shields.io/badge/doi-10.1021/acs.jctc.8b00286-5077AB.svg)](https://doi.org/10.1021/acs.jctc.8b00286) for Psi4NumPy

* [![doi](https://img.shields.io/badge/doi-10.1002/wcms.93-5077AB.svg)](https://doi.org/10.1002/wcms.93) for Psi4 alpha releases

* [![doi](https://img.shields.io/badge/doi-10.1002/jcc.20573-5077AB.svg)](https://doi.org/10.1002/jcc.20573) for Psi3