psi4

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

https://github.com/psi4/psi4

Keywords

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

Keywords from Contributors

standards physical-constant codata nist periodic-table tensor molecular-dynamics qcschema pyscf dispersion-correction

Last synced: 4 months ago · JSON representation

Repository

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

Basic Info

Host: GitHub
Owner: psi4
License: lgpl-3.0
Language: C++
Default Branch: master
Homepage: http://psicode.org
Size: 139 MB

Statistics

Stars: 1,078
Watchers: 62
Forks: 465
Open Issues: 425
Releases: 17

Topics

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

Created almost 13 years ago · Last pushed 5 months ago

Metadata Files

Readme Contributing License Support Codemeta

README.md

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
Manual http://bit.ly/psi4manual (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 on Linux and Windows
Anaconda https://anaconda.org/psi4 (binary available for Linux, Mac, Mac Silicon, Windows, and WSL Windows ) ) instructions
Coverage Python and C++ source code lines hit by running most of the test suite.
Interested Developers https://psicode.org/developers.php (replacement page needed) (welcome to fork psi4/psi4 and follow GitHub contribution procedure)
Sample Inputs http://www.psicode.org/psi4manual/master/testsuite.html (also in samples/)
Download Tarball https://github.com/psi4/psi4/releases

License

Psi4: an open-source quantum chemistry software package

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

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).

for Psi4 v1.1
for Psi4NumPy
for Psi4 alpha releases
for Psi3

Owner

Name: psi4
Login: psi4
Kind: organization

Website: http://psicode.org
Repositories: 25
Profile: https://github.com/psi4

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      "@id": "https://orcid.org/0000-0001-6718-3823",
      "identifier": "https://github.com/johnppederson"
    },
    {
      "@type": "Person",
      "givenName": "Austin",
      "additionalName": "M.",
      "familyName": "Wallace",
      "affiliation": "Center for Computational Molecular Science and Technology, Georgia Institute of Technology",
      "latitude": 33.780025,
      "longitude": -84.396543,
      "@id": "https://orcid.org/0000-0002-0659-6912",
      "identifier": "https://github.com/awallace3"
    }
  ],
  "developmentStatus": "active",
  "downloadUrl": "http://psicode.org/downloads",
  "keywords": [
    "quantum-chemistry",
    "computational-chemistry",
    "chemistry",
    "physics"
  ],
  "maintainer": "https://orcid.org/0000-0002-5570-7666",
  "programmingLanguage": [
    "C++",
    "Python",
    "C",
    "Fortran"
  ]
}

GitHub Events

Total

Issues event: 43
Watch event: 117
Delete event: 57
Issue comment event: 180
Push event: 65
Pull request review comment event: 132
Pull request review event: 168
Pull request event: 83
Fork event: 21
Create event: 58

Last Year

Issues event: 43
Watch event: 117
Delete event: 57
Issue comment event: 180
Push event: 65
Pull request review comment event: 132
Pull request review event: 168
Pull request event: 83
Fork event: 21
Create event: 58

Committers

Last synced: 8 months ago

All Time

Total Commits: 13,355
Total Committers: 286
Avg Commits per committer: 46.696
Development Distribution Score (DDS): 0.815

Past Year

Commits: 58
Committers: 23
Avg Commits per committer: 2.522
Development Distribution Score (DDS): 0.759

Top Committers

Name	Email	Commits
Lori A. Burns	l**s@g**m	2,471
Daniel Smith	m**n@m**m	1,038
jturney	j**y@6**e	908
Justin Turney	j**y@g**m	704
Andy Simmonett	a**t@g**m	666
Jonathon Misiewicz	j**7@u**u	577
rparrish	r**h@g**m	430
rparrish	r**h@6**e	413
andysim	a**m@6**e	301
Ugur Bozkaya	u**y@g**m	283
Alexander Sokolov	a**x@c**u	230
Ryan Richard	r**1@g**m	223
David Sherrill	s**l@g**u	219
Francesco Evangelista	f**a@g**m	205
rking	r**g@6**e	181
Susi Lehtola	s**a@g**m	165
Rollin King	r**g@b**u	164
T. Daniel Crawford	c**d@v**u	164
hohenstein	h**n@6**e	161
deprince	e**e@g**m	160
Holger Kruse	m**r@g**m	155
Andrew M. James	a**2@v**u	146
Roberto Di Remigio	r**o@g**m	141
Roberto Di Remigio	r**o@u**o	137
Raimondas Galvelis	r**s@a**m	129
bmintz	b**z@6**e	106
loriab	l**b@6**e	101
schiebermc	m**r@g**m	98
Jerome Gonthier	j****r	94
zachglick	g**y@g**m	93
and 256 more...

Committer Domains (Top 20 + Academic)

uga.edu: 10 vt.edu: 10 gatech.edu: 5 ccqc.uga.edu: 3 emory.edu: 3 elrond.chem: 3 me.com: 2 bethel.edu: 2 radagast.(none): 2 cerebro.chem.vt.edu: 2 auburn.edu: 2 lawn-128-61-122-73.lawn.gatech.edu: 1 login03.css.lan: 1 lawn-128-61-127-5.lawn.gatech.edu: 1 ugent.be: 1 lawn-128-61-118-160.lawn.gatech.edu: 1 lawn-128-61-118-75.lawn.gatech.edu: 1 sat.lazhome.net: 1 lawn-128-61-112-131.lawn.gatech.edu: 1 cvrsvc03.(none): 1 lawn-128-61-127-238.lawn.gatech.edu: 1 lawn-128-61-127-253.lawn.gatech.edu: 1 lawn-128-61-119-6.lawn.gatech.edu: 1 lawn-128-61-119-236.lawn.gatech.edu: 1 lawn-128-61-112-143.lawn.gatech.edu: 1 lawn-128-61-118-161.lawn.gatech.edu: 1 ufl.edu: 1 urmc.rochester.edu: 1 lawn-128-61-124-95.lawn.gatech.edu: 1 lawn-128-61-121-114.lawn.gatech.edu: 1 force.pace.gatech.edu: 1 purdue.edu: 1 lawn-128-61-112-221.lawn.gatech.edu: 1 lawn-128-61-114-96.lawn.gatech.edu: 1 chem.u-szeged.hu: 1 bsp-chem-h1.its.bethel.edu: 1 theochem.uni-hannover.de: 1 pci.uni-hannover.de: 1 kidlogin2.nics.utk.edu: 1 stanford.edu: 1 kidlogin1.nics.utk.edu: 1 lawn-128-61-125-182.lawn.gatech.edu: 1 ccc.uga.edu: 1 bmintz-en1.jics.utk.edu: 1 sheffield.ac.uk: 1 lawn-128-61-115-145.lawn.gatech.edu: 1 ucdavis.edu: 1 gordon-ln3.sdsc.edu: 1 force-6.pace.gatech.edu: 1 my.fsu.edu: 1 nd.edu: 1 herzberg.ccqc.uga.edu: 1 lawn-128-61-119-22.lawn.gatech.edu: 1 lawn-128-61-119-137.lawn.gatech.edu: 1 lawn-128-61-118-180.lawn.gatech.edu: 1 lawn-128-61-114-114.lawn.gatech.edu: 1 lawn-128-61-112-203.lawn.gatech.edu: 1 curtin.edu.au: 1 q.fhi-berlin.mpg.de: 1 sirius.chem.vt.edu: 1 silver.theochem.uni-hannover.de: 1 vortex.ccqc.uga.edu: 1 lawn-128-61-123-31.lawn.gatech.edu: 1 lawn-128-61-125-221.lawn.gatech.edu: 1 lawn-143-215-112-187.lawn.gatech.edu: 1 lawn-143-215-113-137.lawn.gatech.edu: 1 lawn-143-215-117-103.lawn.gatech.edu: 1 lawn-143-215-121-184.lawn.gatech.edu: 1 lawn-143-215-113-204.lawn.gatech.edu: 1 imperial.ac.uk: 1 lawn-128-61-116-92.lawn.gatech.edu: 1 cam.ac.uk: 1 lawn-128-61-121-51.lawn.gatech.edu: 1 lawn-128-61-121-107.lawn.gatech.edu: 1 lawn-128-61-70-78.lawn.gatech.edu: 1 colorado.edu: 1 ed1.chem.fsu.edu: 1 va166078.shef.ac.uk: 1 mail.gatech.edu: 1 lawn-143-215-117-183.lawn.gatech.edu: 1 lawn-143-215-116-246.lawn.gatech.edu: 1 lawn-143-215-113-237.lawn.gatech.edu: 1 lawn-128-61-122-22.lawn.gatech.edu: 1 lawn-128-61-119-143.lawn.gatech.edu: 1 lawn-128-61-117-235.lawn.gatech.edu: 1 lawn-128-61-112-162.lawn.gatech.edu: 1 bmintz-en0.jics.utk.edu: 1 kjemi.uio.no: 1 brutus4.ethz.ch: 1 gimli.chem.bethel.edu: 1 gordon-ln2.sdsc.edu: 1 lawn-143-215-117-111.lawn.gatech.edu: 1

Issues and Pull Requests

Last synced: 4 months ago

All Time

Total issues: 61
Total pull requests: 159
Average time to close issues: 8 months
Average time to close pull requests: 2 months
Total issue authors: 38
Total pull request authors: 31
Average comments per issue: 3.54
Average comments per pull request: 1.48
Merged pull requests: 91
Bot issues: 0
Bot pull requests: 0

Past Year

Issues: 35
Pull requests: 84
Average time to close issues: about 2 months
Average time to close pull requests: about 1 month
Issue authors: 26
Pull request authors: 17
Average comments per issue: 1.43
Average comments per pull request: 1.1
Merged pull requests: 45
Bot issues: 0
Bot pull requests: 0

View more stats

Top Authors

Issue Authors

susilehtola (11)
corinwagen (7)
loriab (6)
Sulstice (4)
jevandezande (3)
griffinwilson2024 (3)
konpat (2)
Konjkov (2)
LecrisUT (2)
jthorton (1)
JSLJ23 (1)
JonathonMisiewicz (1)
njzjz (1)
AlexL1996 (1)
Andrew-S-Rosen (1)

Pull Request Authors

loriab (66)
JonathonMisiewicz (30)
davpoolechem (17)
andyj10224 (15)
susilehtola (15)
Awallace3 (12)
philipmnel (9)
TiborGY (8)
lcyyork (5)
AlexHeide (5)
konpat (5)
johnppederson (4)
PhillCli (4)
timostrunk (4)
KB1RD (4)

Top Labels

Issue Labels

coding-needed (3) documentation (2) strategy-needed (2) libmints (2) cleanup (2) good-first-issue (1) mugworthy (1) theory (1) scf (1) feature (1)

Pull Request Labels

cleanup (11) build (11) libmints (6) bug (6) cc (4) external-interface (3) backport (3) scf (2) feature (2) driver (2) optking (2) detci (2) wavefunction (2) schema (1) documentation (1) property (1) testing (1) ecpint-needed (1) sapt (1) fix-ci (1) api (1) Libint2 (1)

Packages

Total packages: 1
Total downloads: unknown

Total dependent packages: 0
Total dependent repositories: 0
Total versions: 8

proxy.golang.org: github.com/psi4/psi4

Documentation: https://pkg.go.dev/github.com/psi4/psi4#section-documentation
License: lgpl-3.0
Latest release: v1.9.1
published almost 2 years ago

Versions: 8
Dependent Packages: 0
Dependent Repositories: 0

Rankings

Dependent packages count: 9.0%

Average: 9.6%

Dependent repos count: 10.2%

Last synced: 5 months ago

psi4

Science Score: 49.0%

Keywords

Keywords from Contributors

Repository

Basic Info

Statistics

Topics

Metadata Files

README.md

License

Citation

Owner

CodeMeta (codemeta.json)

GitHub Events

Total

Last Year

Committers

All Time

Past Year

Top Committers

Committer Domains (Top 20 + Academic)

Issues and Pull Requests

All Time

Past Year

Top Authors

Issue Authors

Pull Request Authors

Top Labels

Issue Labels

Pull Request Labels

Packages

proxy.golang.org: github.com/psi4/psi4

Rankings

Dependencies