spglib: C library for finding and handling crystal symmetries

Contents

1. Overview of package
   1. General usage
2. Availability of package by cluster

Overview of package

General information about 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 information

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 of the package spglib, by cluster

This section lists the available versions of the package spglibon the different clusters.

Available versions of spglib on the Zaratab cluster

Available versions of spglib on the Zaratab cluster

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

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