Scientific Software

We have been containerising scientific software to make it easy to install, upgrade and deploy to DAaaS platform.

If you are developing any software that aims to be deployed into DAaaS workspaces, packing it in an Apptainer is the fastest way to get it deployed. Please get in touch if you need any guidance.

A full list of scientific software on DAaaS platform is in section of Scientific Software below.

Software Name	Type	DAaaS	Ada
Amira-Avizo 3D	Apptainer & RPM	Yes	Yes
Anaconda3	Conda	Yes	Yes
ANTS2	Apptainer	Yes	No
ASE	Virtualenv	Yes	No
Aten	Apptainer	Yes	Yes
ATSAS	Apptainer	Yes	No
Avogadro	Apptainer	Yes	Yes
Cambridge Structural Database System (CSD-System)	RPM	Yes	No
CellProfiler	Pip Package	Yes	No
Charmm	RPM	Yes	No
Chimera	RPM	Yes	No
Chimerax	Apptainer	Yes	No
CrystalPlan	RPM	Yes	No
CSD-CrossMiner	RPM	Yes	No
CTFFIND	RPM	Yes	No
DAVE	Apptainer	Yes	No
DiffPy-CMI	Conda	Yes	No
DifMag	RPM	Yes	No
Dissolve	Apptainer	Yes	No
DL_Poly	RPM	Yes	No
Doppio	RPM	Yes	Yes
EC-CLEM	RPM	Yes	No
Emacs	Linux Package	No	Yes
epac_ct	Conda	Yes	No
EPSR	Apptainer & RPM	Yes	No
Euphonic	Virtualenv	Yes	No
Fiji	RPM & Apptainer	Yes	Yes
FullProf	Apptainer	Yes	No
Geant4	Apptainer	Yes	No
GenX	Apptainer	Yes	Yes
Grace	RPM	Yes	No
GROMACS	Apptainer	Yes	No
GSAS-II	Apptainer	Yes	Yes
GSAS(old)	Apptainer	Yes	No
GudPy	Apptainer	Yes	No
Gudrun	Apptainer & RPM	Yes	No
Herbert	Matlab Package	Yes	No
Horace	Matlab Package	Yes	No
Horace-Euphonic Interface	Matlab Package	Yes	No
Huygens	RPM & Apptainer	Yes	No
Icy	RPM	Yes	Yes
IgorPro	Yum Package	Yes	No
Ilastik	Application	Yes	Yes
ImageJ	Application	No	Yes
Jana2006	Yum Package	Yes	No
Jmol	Apptainer	Yes	Yes
JournalViewer	Apptainer	No	Yes
Jupyter	Pip Package	Yes	Yes
Krita	Ubuntu Package	No	Yes
LabVIEW	RPM	Yes	No
LAMMPS	Apptainer	Yes	No
Lmfit	Pip Package	Yes	No
Mantid	Conda	Yes	No
Mantid Imaging	Conda	Yes	No
Materials Studio	Apptainer	Yes	No
Mathematica	RPM	Yes	No
Matlab	RPM	Yes	No
McSAS	Yum Package	Yes	No
McStas	Apptainer & RPM	Yes	No
McStas RPM	RPM	Yes	No
McXtrace	Apptainer	Yes	No
MDANSE	Apptainer	Yes	Yes
MDMC	Python Package	Yes	No
ModelAngelo	Conda	Yes	No
Mslice	Matlab Package	Yes	No
MSMM	Octopus Package	Yes	No
MTEX	RPM	Yes	No
Mumax3	Yum Package	Yes	No
MuSRFit	Apptainer	Yes	No
MuSRSim	Apptainer	Yes	No
NAMD	Yum Package	Yes	No
Napari	Pip Package	No	Yes
NSXTool	Yum Package	Yes	No
OCLIMAX	Apptainer	Yes	No
Octave	Apptainer	Yes	No
Openfoam	Apptainer	Yes	No
OpenHKL	Apptainer	Yes	No
OpenMC	Conda	Yes	No
Packmol	Apptainer	Yes	No
Paraview	Desktop Application	No	Yes
Phenix	RPM	Yes	No
Phonopy	Conda	Yes	No
ptypy	Yum Package	Yes	No
PyMuonSuite	Pip Package	Yes	No
Quantum Espresso	Apptainer	Yes	No
R	Yum Package	Yes	Yes
Radia	Yum Package	Yes	No
RasCAL	Matlab Based	Yes	No
Refl1D	Pip Package	Yes	No
RefNX	Conda & Mamba Package	Yes	No
RMCProfile	Apptainer & RPM	Yes	No
RNAView	Apptainer & RPM	Yes	No
RStudio	IDE	No	Yes
SASfit	Apptainer	Yes	No
SasView	Yum Package	Yes	No
spinW	Matlab Library	Yes	No
Spyder	IDE	Yes	Yes
SRIM	RPM	Yes	No
SScanSS 2	Apptainer & RPM	Yes	No
Sunny	Julia Package	Yes	No
Tensorboard	Pip Package	Yes	Yes
VESTA	Apptainer	Yes	Yes
VisIt	Apptainer	Yes	Yes
VMD	Yum Package	Yes	No
VS Code	IDE	Yes	Yes
WiMDA	Yum Package	Yes	No
Zim	Ubuntu Package & Apptainer	Yes	Yes