[package list]

VeloxChem

License information

VeloxChem is distributed under a permissive BSD 3-clause license a copy of which can be found in the LICENSE file in the GitHub repository.

The license information for VeloxChem can also be found in $EBROOTVELOXCHEM/share/licenses/VeloxChem after installing and loading the module.

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 VeloxChem/<version>.

EasyConfig:

• EasyConfig VeloxChem-1.0-gpu-cpeAMD-24.03-rocm.eb, will build VeloxChem/1.0-gpu-cpeAMD-24.03-rocm

Technical documentation

• VeloxChem on PyPi

• VeloxChem home page

• VeloxChem on GitHub

EasyBuild

1.0 for cpeAMD 24.03

• The EasyConfig is a LUST development.

• This version is built with cpeAMD as that gives much better performance than when built with the GNU compilers, which come with other issues also as really OpenMP is used also.