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SIRIUS: domain specific library for electronic structure calculations

Overview of package

Package: SIRIUS
Description: domain specific library for electronic structure calculations
For more information: https://github.com/electronic-structure/SIRIUS
Categories: MolecularDynamics
Chemistry
License: OpenSource (BSD 2-clause Simplified)

General Usage

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.

This module will add the atom, nlcg, sirius.scf and related commands 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

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

  • -L$SIRIUS_LIBDIR -Wl,-rpath,$SIRIUS_LIBDIR

Available versions by cluster

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

Versions available on the Zaratan cluster

Version Module tags CPU(s) optimized for GPU ready?
6.5.2 6.5.2 zen Yes