Domain specific library for electronic structure calculations
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README.md

GitHub Releases Documentation Licence

Table of contents

  1. Introduction
  2. Installation
  3. Examples

Introduction

SIRIUS is a domain specific library for electronic structure calculations. It is designed to work with codes such as Exciting, Elk and Quantum ESPRESSO. SIRIUS is written in C++11 with MPI, OpenMP and CUDA programming models.

Installation

SIRIUS depends on the following libraries: MPI, BLAS, LAPACK, GSL, LibXC, HDF5, spglib, FFTW and optionally on ScaLAPACK, ELPA, MAGMA and CUDA. Some of the libraries (GSL, LibXC, HDF5, spglib, FFTW) can be downloaded and configured automatically by the helper Python script prerequisite.py, other libraries must be provided by a system or a developer. We use CMake as a building tool. To compile and install SIRIUS (assuming that all the libraries are installed in the standard paths) run a cmake command from an empty directory followed by a make command:

$ mkdir _build
$ cd _build
$ CXX=mpic++ CC=mpicc FC=mpif90 cmake ../ -DCMAKE_INSTALL_PREFIX=$HOME/local
$ make
$ make install

This will compile SIRIUS in a most simple way: CPU-only mode without parallel linear algebra routines.

Examples