SIRIUS: domain specific library for electronic structure calculations
Contents
Overview of package
Package: | SIRIUS |
---|---|
Description: | domain specific library for electronic structure calculations |
For more information: | https://github.com/electronic-structure/SIRIUS |
Categories: | |
License: | OpenSource (BSD 2-clause Simplified) |
General usage information
SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopotential plane wave (PP-PW) and full potential linearized augmented plane wave (FP-LAPW) methods and is designed for GPU acceleration of popular community codes.
The atom, nlcg, sirius.scf and related commands have been added to your PATH.
In case you need to link against this library in your code, the following environmental variables have been defined:
- \$SIRIUS_ROOT has been set to the root of the sirius installation
- \$SIRIUS_LIBDIR points to the directory containing the libraries
- \$SIRIUS_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\$SIRIUS_INCDIR
- -L\$SIRIUS_LIBDIR -Wl,-rpath,\$SIRIUS_LIBDIR
Available versions of the package SIRIUS, by cluster
This section lists the available versions of the package SIRIUSon the different clusters.
Available versions of SIRIUS on the Deepthought2 cluster (RHEL8)
Version | Module tags | CPU optimized for | GPU ready? |
---|---|---|---|
6.5.2 | sirius/6.5.2 | ivybridge | Y |