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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INSTALL.binbuilds	HvD: In the CVS era the $Id: $ tags in the source code files would	2010-10-29 18:04:21 +00:00
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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
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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 for developers

Master

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

7.2.1 Release

git clone  -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.1

Release 7.2.1

Release files available at the page
https://github.com/nwchemgit/nwchem/releases/tag/v7.2.1-release
Tar files for download:
https://github.com/nwchemgit/nwchem/releases/download/v7.2.1-release/nwchem-7.2.1-release.revision-487f8b94-srconly.2023-10-04.tar.bz2
https://github.com/nwchemgit/nwchem/releases/download/v7.2.1-release/nwchem-7.2.1-release.revision-487f8b94-nonsrconly.2023-10-04.tar.bz2
Release notes available at
https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.1.md

Documentation

https://nwchemgit.github.io