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spglib: C library for finding and handling crystal symmetries

Overview of package

Package: spglib
Description: C library for finding and handling crystal symmetries
For more information: https://spglib.github.io/spglib/
Categories: MolecularDynamics
MaterialScience
License: OpenSource (BSD 3-clause)

General Usage

C library for finding and handling crystal symmetries.

The following environmental variables have been defined:

  • $SPGLIB_ROOT has been set to the root of the spglib installation
  • $SPGLIB_LIBDIR points to the directory containing the libraries
  • $SPGLIB_INCDIR points to the directory containing the header files

You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):

  • -I$SPGLIB_INCDIR

and the following flags to your link command (e.g. LDFLAGS in your Makefile):

  • -L$SPGLIB_LIBDIR -Wl,-rpath,$SPGLIB_LIBDIR

Available versions by cluster

This section lists the available versions of the package spglibon the UMD HPC clusters.

Versions available on the Zaratan cluster

Version Module tags CPU(s) optimized for GPU ready?
1.16.1 1.16.1 zen2 Yes
1.10.3 1.10.3 zen Yes
2.0.2 2.0.2 icelake, x86_64, zen2 Yes