spglib: C library for finding and handling crystal symmetries

Contents

  1. Overview of package
  2. Overview of package
    1. General usage
  3. 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:
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 Deepthought2 cluster (RHEL8)

Available versions of spglib on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
1.10.3 spglib/1.10.3 ivybridge, zen Y

Available versions of spglib on the Juggernaut cluster

Available versions of spglib on the Juggernaut cluster
Version Module tags CPU(s) optimized for GPU ready?
1.10.3 spglib/1.10.3 skylake_avx512, x86_64, zen2 Y
1.10.3 spglib/1.10.3 x86_64 Y

Available versions of spglib on the Deepthought2 cluster (RHEL6) [DEPRECATED]

Available versions of spglib on the Deepthought2 cluster (RHEL6) [DEPRECATED]
Version Module tags CPU(s) optimized for GPU ready?
1.11.2.1
  • 1.11.2.1
  • (a.k.a spglib/1.11.2.1/gnu/6.1.0)
  • (a.k.a spglib/gnu/6.1.0/1.11.2.1)
ivybridge N