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This page lists the software that is centrally installed and supported at Pawsey.

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Panel

Applications

Expand


Name

Domain

Description

GPU supportComments 

AMBER

Molecular Dynamics

Biomolecular systems

Yes

ANSYS Fluids

CFD

Fluid-dynamics CFD

No

ANSYS Structures

CFD

Structural analysis CFD

No

COMSOL

FEM Multiphys.

General purpose multiphysics

NoInstallation on-demand

CPMD

Ab-initio Molecular Dynamics

plane wave / pseudopotential implementation of Density Functional Theory (DFT)

No

CP2K

Ab-initio Molecular Dynamics

mixed Gaussian and plane waves approaches GPW and GAPW for DFT

Yes

Gromacs

Molecular Dynamics

Biomolecular systems

Yes

LAMMPS

Molecular Dynamics

Condensed matter modelling

Yes

NAMD

Molecular Dynamics

Biomolecular systems

Yes

Nektar

CFD/FEM

Framework for efficient high-performance scalable solvers for partial differential equations (PDEs) using the spectral/hp element method

Yes

NWchem

Quantum Chemistry

Electronic structure, molecular dynamics, hybrid methods. Capable of using both plane wave and Gaussian basis sets

No

OpenFoam-org

CFD

OpenFoam Foundation variant of OpenFoam (openfoam.org). Spack recipe is openfoam-org

NoContainerised installation provided

OpenFoam

CFD

OpenCFD variant of OpenFoam (openfoam.com). Spack recipe is openfoam

NoContainerised installation provided

Quantum Espresso

Quantum Chem./Materials Sci.

Suite of electronic-structure tools based on density-functional theory, plane waves, and pseudopotentials

No

ROMS

Weather Forecast

https://www.myroms.org

NoDependencies only, allowing users to build as desired

VASP

Quantum Chem./Materials Sci.

DFT/plane-wave based for solid state

No

WRF

Weather Forecast

https://github.com/wrf-model/WRF

NoDependencies only, allowing users to build as desired


Libraries

Expand


Name

Description

GPU supportComments

ADIOS

Fortran C/C++ I/O library

No

AMD AOCL

Numerical libraries tuned for AMD EPYC

No
Blaspp

C++ API for the Basic Linear Algebra Subroutines

No

Boost

C++ libraries

NoMultiple builds available

Eigen

C++ linear algebra, numerical solvers

No

FFTW

C/Fortran Fourier transform

See ROCmMultiple versions available

GSL

C/C++ numerical library

No

HDF5

Fortran/C/C++ I/O library

NoMultiple builds available
HPXC++ standard library for parallelism and concurrencyNo
KokkosC++ performance portability programming modelYesMultiple builds available

Lapack

Fortran linear algebra, spack lists netlib-lapack

NoProvided through openblas and netlib, and cray-libsci modules

Magma

C/C++ heterogeneous/hybrid linear algebra

YesOnly available in phase-2 of Setonix

NetCDF

I/O, C distribution is netcdf-c, C++ is netcdf-cxx4, Fortran is netcdf-fortran

No

OpenBLAS

Linear algebra

See ROCm

OpenCV

C/C++ computer vision

No

PETSc

Data structures, routines for applications modeled by partial differential equations

No
PlasmaC/C++ linear algebraNo

Plumed

Molecular dynamics plugin library

No

Scalapack

Linear algebra, spacl lists netlib-scalapack

NoProvided through openblas and netlib, and cray-libsci modules

Slate

Linear algebra



Trilinos

C++ object-oriented software framework for the solution of large-scale, complex multi-physics engineering/scientific problems




Programming languages

Expand


Name

Languages

Comments

AMD AOCC

Fortran, C/C++


AMD ROCm/HIP

C++


GCC

Fortran, C/C++


GO

GO


Java

Java


LLVM

C/C++


Python

Python


R

R


Perl

Perl


Ruby

Ruby


Rust

Rust



Developer Tools

Expand


NameDescriptionComments
CaliperInstrumentation and performance profiling library
HPC ToolkitSuite of tools for performance measurement and analysis
HPC ViewerVisualisation for HPC Toolkit outputs
HatchetPost-processing of profiling data from various tools
ROCmAMD GPU development framework.



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Panel

Utilities 

Expand


Name

Description

Comments

Autoconf/Automake

build tool


AWS CLIS3 client

Cmake

build tool


Emacs

editor


FFmpeg

video editing


gnuplot

visualisation


Matlab

data analysis

Installation on-demand
MinIO CLIS3 client

Nano

editor


Nextflow

workflow manager


Parallel

workflow (scripting)


PipPython package installer
RcloneS3 client
Reframeregression tests
SetuptoolsPython build system

Singularity

container runtime


SHPCcontainers as modules

Vim

editor



Visualisation

Expand


Setonix remote visualisation only

Name

Description

Comments

IGV

genomics visualisation

Paraview

visualisation

Setonix remote visualisation only

Visit

visualisation, spack install experimental, many features disabled

Setonix remote visualisation only

VMD

molecular dynamics visualisation

Setonix remote visualisation only

(Check Visualisation Documentation for more information.)

Python

Expand


Name

Description

Comments

Cython

compiling Python code


Dask

task distribution and scheduling


H5netcdfI/O

H5py

I/O


IPython

enhanced console


Matplotlib

visualisation


MPI4py

MPI in Python


Netcdf4I/O

Numba

compiling Python code / GPU offloading


Numpy

optimised N-dimensional arrays


Pandas

data analysis


Plotly

visualisation


Scikit-learn

machine learning


Scipy

scientific computing




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