[package list]

NWChem

License information

License information for version 7 and newer is available on the new NWChem home page. The code is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0).

The license notice can also be found in the LICENSE file in the source repository.

User-installable modules (and EasyConfigs)

Install with the EasyBuild-user module:

eb <easyconfig> -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider NWChem/<version>.

EasyConfig:

• EasyConfig NWChem-7.0.2-cpeGNU-21.08.eb, will build NWChem/7.0.2-cpeGNU-21.08

Technical documentation

• NWChem web site, but that one seems out-of-date as it does not mention the 7.0 versions.

• NWChem web site on GitHub.io

• NWChem on GitHub

  • GitHub releases via tags

EasyBuild

• Support for NWChem in the EasyBuilders repository

• There is no support for NWChem in the CSCS repository

Version 7.0.2 for cpeGNU 21.08

• The EasyConfig file is inspired by the EasyBuilders one but did need some reworking.