How to use Spglib¶
|
Software
|
Version
|
Cluster
|
|---|---|---|
|
Spglib
|
1.16.1
|
Dardel
|
The Spglib library can be built using different toolchains. You can check available modules using
ml PDC
ml spider spglib
ml avail spglib
For example, to load the module for the Spglib library built with the cpeGNU 21.11 toolchain
ml PDC
ml spglib/1.16.1-cpeGNU-21.11
To display information on what paths and environment variables are used when loading a Spglib module
ml show spglib/1.16.1-cpeGNU-21.11
env | grep -i spglib
Disclaimer¶
PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.