Skip to content

[package list]

DFTD4

License information

This project is free software: you can redistribute it and/or modify it under the terms of the Lesser GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This project is distributed in the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the Lesser GNU General Public License for more details.

Unless you explicitly state otherwise, any contribution intentionally submitted for inclusion in this project by you, as defined in the Lesser GNU General Public license, shall be licensed as above, without any additional terms or conditions.

A copy of the license can be found in the COPYING.LESSER file in the DFT-D4 GitHub repository.

From LUMI stack release 24.03 onwards, this information can also be found in $EBROOTDFTD4/share/licenses/dftd4 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 DFTD4/<version>.

EasyConfig:

Technical documentation

EasyBuild

Version 3.4.0

  • The EasyConfig is mostly a LUST development

Version 3.7.0

  • Port of the 3.4.0 version, but a patch was needed.

Version 4.0.2

  • With this version, a new dependency comes in: mctc-lib.

Version 4.2.0

  • The EasyConfig is a straightforward update of the one for 4.0.2 in 25.03, but we switched to EB6-compatible parameters.

  • We tried to build a cpeCray version, using the mctc-lib that fails in one test, but there are many issues:

    • The Meson build system does not support the Cray Fortran compiler. It supports several compilers that haven't been available for years, including the PathScale compiler, a company that was bought by Cray even before the merger with HPE, but does not support Cray Fortran.

    • We did manage to configure the program with CMake instead. However, compilation fails as the code does things that are not supported by Cray Fortran.

    The conclusion should be that DFTD4 is incompatible with Cray Fortran and hence cannot be used as an optional module in VASP when VASP is compiled with the Cray Fortran compiler as is needed for the GPU version.

Archived EasyConfigs

The EasyConfigs below are additional easyconfigs that are not directly available on the system for installation. Users are advised to use the newer ones and these archived ones are unsupported. They are still provided as a source of information should you need this, e.g., to understand the configuration that was used for earlier work on the system.