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spglib

License information

Spglib is licensed under a BSD 3-Clause License a copy of which can be found in the COPYING file in the GitHub repository.

Since the 25.03 toolchains, the COPYING file is also available in $EBROOTLSPGLIB/share/licenses/spglib 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 spglib/<version>.

EasyConfig:

Technical documentation

General information

Spglib is a library for finding and handling crystal symmetries written in C. There are the python, fortran, rust, and ruby interfaces.

EasyBuild

Version 1.16.0 for CPE 21.08

  • The EasyConfig is derived from the CSCS one

Version 1.16.3 for CPE 22.08 and 22.12

  • Trivial port of a previous EasyConfig

Version 2.3.1 for 23.09

  • Trivial port of the EasyConfig for 1.16.3.

Version 2.5.0 for 24.03

  • Port of the EasyConfig for 2.3.1 for 23.09, but took care to ensure that Cray PE modules that are not needed, are also unloaded.

Version 2.6.0 for 25.03

  • Almost trivial port, but took care to add license information to the installation.

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.