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NWChem: Open Source High-Performance Computational Chemistry http://nwchemgit.github.io
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Eric Bylaska a51d864675
Update cpsp_stress.F 
Bug fix for reading in semicore stess density block.
2019-12-14 23:07:03 -08:00
contrib update [ci skip] 2019-11-01 23:07:53 -07:00
doc remove DEC OS/F support 2018-08-10 10:44:41 -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 got rid of duplicate test 2019-11-04 12:06:01 -08:00
src Update cpsp_stress.F 2019-12-14 23:07:03 -08:00
travis added new xc functionals tests 2019-11-04 12:06:01 -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 definition of NWCHEM_TOP [travis skip] 2019-12-09 10:22:40 -08:00
.travis.yml smaller build for simint 2019-10-18 15:01:30 -07:00
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 7.0.0 2019 update [ci skip] 2019-10-07 22:18:33 -07:00
README.md first changes for 7.0.0 readme [ci skip] 2019-10-24 18:08:19 -07:00
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 scs 2019-10-28 15:37:17 -07:00

README.md

Build Travis-CI Status License Github Downloads All Releases Github Downloads Release 6.8 Github Downloads Release 6.8.1

All Releases tags
EMSL

NWChem: Open Source High-Performance Computational Chemistry

NWChem logo 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
  • 7.0.0 Release
git clone  -b hotfix/release-7-0-0 https://github.com/nwchemgit/nwchem.git nwchem-7.0.0

Release 7.0.0

Release files not available yet at the page
https://github.com/nwchemgit/nwchem/releases/tag/6.8.1-release
Tar files for download:
https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem-6.8.1-release.revision-v6.8-133-ge032219-srconly.2018-06-14.tar.bz2
https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem-6.8.1-release.revision-v6.8-133-ge032219-nonsrconly.2018-06-14.tar.bz2
Release notes available at
https://github.com/nwchemgit/nwchem/raw/hotfix/release-7-0-0/release.notes.7.0.0

Documentation

https://github.com/nwchemgit/nwchem/wiki