libxc

License information

Libxc is released under the Mozilla Public License v2.0. The license file can be found as the COPYING file in the libxc GitLab repository.

From LUMI/23.09 on, the license information is also available in $EBROOTLIBXC/share/licences/libxc (as is relevant citation information) after installation of the package and loading of 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 libxc/<version>.

EasyConfig:

EasyConfig libxc-6.1.0-cpeGNU-23.09-nofhc.eb, will build libxc/6.1.0-cpeGNU-23.09-nofhc
EasyConfig libxc-6.2.2-cpeGNU-23.09.eb, will build libxc/6.2.2-cpeGNU-23.09
EasyConfig libxc-6.2.2-cpeGNU-23.12.eb, will build libxc/6.2.2-cpeGNU-23.12
EasyConfig libxc-6.2.2-cpeGNU-24.03.eb, will build libxc/6.2.2-cpeGNU-24.03
ccpe container only EasyConfig libxc-6.2.2-cpeGNU-25.03.eb, will build libxc/6.2.2-cpeGNU-25.03
EasyConfig libxc-7.0.0-cpeAMD-24.03.eb, will build libxc/7.0.0-cpeAMD-24.03
EasyConfig libxc-7.0.0-cpeGNU-24.03-nofhc.eb, will build libxc/7.0.0-cpeGNU-24.03-nofhc
EasyConfig libxc-7.0.0-cpeGNU-24.03.eb, will build libxc/7.0.0-cpeGNU-24.03
ccpe container only EasyConfig libxc-7.0.0-cpeGNU-25.03-FHC.eb, will build libxc/7.0.0-cpeGNU-25.03-FHC

! This version works the way one would expect for version 7, with the control of the ! enforcement of the Fermi hole curvature done by the XC_FLAGS_ENFORCE_FHC flag at runtime.
ccpe container only EasyConfig libxc-7.0.0-cpeGNU-25.03-NoFHC.eb, will build libxc/7.0.0-cpeGNU-25.03-NoFHC

! This version has the control of the enforcement of the Fermi hole curvature done by ! the XC_FLAGS_ENFORCE_FHC flag at runtime disabled so that it works like previous versions ! of the library.

Technical documentation

General information

Libxc is a library of exchange-correlation and kinetic energy functionals for density-functional theory. The original aim was to provide a portable, well tested and reliable set of LDA, GGA, and meta-GGA functionals.

EasyBuild

Version 5.2.2 for cpeGNU 22.08

Derived from the EasyConfigs used at CSCS.

Version 6.1.0 for cpeGNU 22.08 and 22.12

Derived from the 5.2.2 one, but currently only generating shared libraries.

Version 6.2.2 for cpeGNU 22.12 and 23.09 and later

Derived from the 6.1.0 EasyConfig.
6.2.2 is still the prefered version for all CP2K 2024.x versions so it was ported to 25.03 as well.

Version 7.0.0 for cpeGNU 24.03

Derived from the 6.2.2 EasyConfig.
NOTE: Update on March 31, 2025: Disabled checksums as they seem unstable on on the GitLab.
For 25.03, revised this documentation as the tddft.org domain does no longer exist, made the names of the modules more logical and improved the documentation of the easyconfigs.

The -NoFHC version is required for some VASP configurations.

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.

Archived EasyConfigs from LUMI-SoftwareStack - previously centrally installed software
- EasyConfig libxc-5.1.6-cpeGNU-21.09.eb, with module libxc/5.1.6-cpeGNU-21.09
Archived EasyConfigs from LUMI-EasyBuild-contrib - previously user-installable software