Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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raimis and andysim Fix path handling and psithon2 test on Windows (#1410)
* Fix path hanling in psi4.driver.wrapper_dababase.dabatabe

* Fix psithon2 test

* Change variable name and fix sys.path insertion
Latest commit a63937b Dec 10, 2018
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.github DOC: misc build, psirc, compiler doc updates. py27-->py35 min Aug 5, 2018
.scripts Modify miniconda.sh script following MolSSI sample Dec 3, 2018
cdash Search for valgrind executable Nov 24, 2014
cmake Set policy for IN_LIST Dec 4, 2018
conda Updates license copyright end year 2017 -> 2018 Apr 26, 2018
doc add function to reset options state from dictionary (#1417) Dec 10, 2018
external Fix OpenMP config for clang-cl on Windonws (#1348) Nov 29, 2018
media Moved GTFock the external psi4/GTFock repository Oct 19, 2016
psi4 Fix path handling and psithon2 test on Windows (#1410) Dec 10, 2018
samples Add pyver badge, update samples, add some notes Jul 2, 2018
tests Fix path handling and psithon2 test on Windows (#1410) Dec 10, 2018
.clang-format Template clang-format style. Jun 30, 2017
.codecov.yml Fixes codecov yml ignore files Aug 2, 2017
.gitignore update psifiles.py, add comments to tests May 14, 2018
.lgtm.yml lgtm py3 (#1360) Nov 19, 2018
.style.yapf Add YAPF file. Jun 30, 2017
.travis.yml syntax update and squash some tests and format Dec 9, 2018
CMakeLists.txt add function to reset options state from dictionary (#1417) Dec 10, 2018
COPYING Applies GPL-2.0+ --> LGPL-3.0 to license files May 1, 2017
COPYING.LESSER Applies GPL-2.0+ --> LGPL-3.0 to license files May 1, 2017
CTestConfig.cmake Make Psi4 buildable with Ninja Sep 28, 2017
README.md switch out badge from appveyor to azure Dec 1, 2018
appveyor.yml Fix OpenMP config for clang-cl on Windonws (#1348) Nov 29, 2018
azure-pipelines.yml Try with one core only Dec 6, 2018
codemeta.json add coordinate data to codemeta.json to service map (#1305) Oct 25, 2018

README.md

Status Travis build Azure DevOps builds Codecov coverage LGTM analysis
Latest Release Last release tag Commits since release python
Communication User site docs latest chat on forum dev chat on slack
Foundation license platforms python
Installation obtain latest Conda Anaconda-Server Badge

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.

License license

Psi4: an open-source quantum chemistry software package

Copyright (c) 2007-2018 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.

Citation doi

The journal article reference describing Psi4 is:

R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) 3185–3197 (2017).