comp-chem/NWChem: NWChem: Open Source High-Performance Computational Chemistry

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NWChem: Open Source High-Performance Computational Chemistry http://nwchemgit.github.io

chemistry computational-chemistry density-functional-theory electronic-structure-calculations hartree-fock molecular-simulation nwchem parallel-computing quantum-chemistry

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NWChem: Open Source High-Performance Computational Chemistry d0d141fdfb Merge pull request #746 from edoapra/release-7-2-0 changes from master branch		2023-03-04 16:41:32 -08:00
.github	remove cache apps	2023-03-04 09:23:07 -08:00
contrib	fix [ci skip]	2023-03-04 09:20:53 -08:00
doc	updates [ci skip]	2022-09-14 13:33:19 -07:00
examples	HvD: In the CVS era the $Id: $ tags in the source code files would	2010-10-29 18:04:21 +00:00
QA	added back_to_atguess and scf_dftguess	2023-03-04 09:23:06 -08:00
src	new arg added	2023-03-04 09:23:07 -08:00
travis	add sodft test	2023-03-04 09:25:41 -08:00
web	remove DEC OS/F support	2018-08-10 10:44:41 -07:00
.gitignore	debris created in nwchem compilations	2017-11-19 10:47:30 -08:00
.gitlab-ci.yml	longer qas on macos	2022-08-18 10:48:44 -07:00
.travis.yml	two more ppc task for USE_INTERNALBLAS and 64to32	2020-12-03 13:30:58 -08:00
INSTALL	remove DEC OS/F support	2018-08-10 10:44:41 -07:00
INSTALL.binbuilds	HvD: In the CVS era the $Id: $ tags in the source code files would	2010-10-29 18:04:21 +00:00
LICENSE.TXT	2020	2020-02-28 15:03:59 -08:00
README.md	badge update [ci skip]	2022-12-21 16:07:42 -08:00
release.notes.3.2.1	log cleanup	2017-11-19 09:59:31 -08:00
release.notes.3.3	Added 3.3.1 release notes.	1999-09-29 22:20:36 +00:00
release.notes.4.0	Tjerk's additions	2001-01-16 23:06:43 +00:00
release.notes.4.1	Updated release notes: MD, Prepare, Analysis, QM/MM	2002-03-05 00:43:22 +00:00
release.notes.4.5	fixed typo	2003-05-06 23:15:19 +00:00
release.notes.4.6	Minor change	2004-05-24 13:19:02 +00:00
release.notes.4.7	...EJB	2005-05-14 18:43:46 +00:00
release.notes.5.0	add 5.0 release note	2006-11-16 16:59:38 +00:00
release.notes.5.1	...EJB	2007-12-21 19:59:36 +00:00
release.notes.5.1.1	add 511 to tree	2009-03-17 22:26:15 +00:00
release.notes.6.0	HvD: Added the 6.0 release notes to the development verion in analogy	2011-04-19 21:05:21 +00:00
release.notes.6.1	release notes for 6.1 added	2012-01-27 20:02:27 +00:00
release.notes.6.8	NWXC module excluded from NWCHEM_MODULES=all [ci skip]	2018-01-12 10:34:01 -08:00
release.notes.6.8.1	ifort 17 needed for compiling offloading code on KNC [ci skip]	2018-02-06 17:05:38 -08:00
release.notes.7.0.0	typo https://github.com/nwchemgit/nwchem/issues/225	2020-07-02 09:13:28 -07:00
release.notes.7.0.1	Update	2020-10-09 15:36:27 -07:00
release.notes.7.0.2	formatting [ci skip]	2020-10-12 22:26:36 -07:00
release.notes.7.2.0	typo [ci skip]	2023-01-19 13:46:34 -08:00

README.md

NWChem: Open Source High-Performance Computational Chemistry

NWChem is actively developed by a consortium of developers and maintained by the Environmental Molecular Sciences Laboratory (EMSL), a US DOE Office of Science User Facility located at the Pacific Northwest National Laboratory (PNNL) in Washington State

Scalable computational chemistry tools

Source download instructions

Master

git clone https://github.com/nwchemgit/nwchem.git

7.0.2 Release

git clone -b hotfix/release-7-0-0 https://github.com/nwchemgit/nwchem.git nwchem-7.0.2

Release 7.0.2

Release files available at the page
https://github.com/nwchemgit/nwchem/releases/tag/v7.0.2-release
Tar files for download:
https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2
https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-nonsrconly.2020-10-12.tar.bz2
Release notes available at
https://raw.githubusercontent.com/nwchemgit/nwchem/v7.0.2-release/release.notes.7.0.2

Documentation

https://nwchemgit.github.io