Software catalog¶

This page lists the scientific software centrally installed and maintained on our clusters. Select your cluster in each section to see available versions. Use module spider on the cluster to check loading instructions.

module spider VASP          # search for a specific package
module spider VASP/6.4.1    # see dependencies and how to load a version
module av                   # list all available modules

Software requests

If you need software that is not listed here, contact support-hpc@dipc.org. We evaluate requests based on demand and suitability for the clusters.

Electronic structure and DFT¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
VASP	Plane-wave DFT with pseudopotentials (license required)	5.4.4, 6.2.1, 6.4.1, 6.4.3, 6.5.1 (+ LIBXC, NOMEGA-3000, VASPsol, VASPsol-VTST, VASPsolpp, VTST, noHDF5 variants)	Guide
Quantum ESPRESSO	Plane-wave DFT, phonons, TDDFT, linear response	6.4.1, 6.7, 7.1, 7.2, 7.3 (+ OLDXML, serial variants)	Guide
Siesta	DFT with numerical atomic orbitals, O(N) methods	4.1.5, 4.1-264, 4.1-b3, 5.0.1, 5.2.0, 5.4.0, 5.4.1, 5.4.2, tddft (+ new-integrator, new-integrator-202511 variants)	Guide
ABINIT	Plane-wave DFT, DFPT, many-body perturbation theory	9.6.2	Guide
CP2K	Mixed Gaussian/plane-wave DFT, QM/MM	9.1, 2023.1, 2023.2, 2024.1, 2024.3	Guide
CASTEP	Plane-wave DFT (license required)	22.11	Guide
GPAW	Real-space/plane-wave DFT based on PAW	0.9.20000, 22.8.0, 23.6.1, 24.1.0, 24.6.0 (+ setups variants)
exciting	All-electron full-potential LAPW	neon-21
WIEN2k	Full-potential LAPW (license required)	21.1, 23.2	Guide
Yambo	Many-body perturbation theory (GW, BSE)	5.0.4, 5.1.2, 5.2.4
BerkeleyGW	GW and BSE calculations	3.0.1
thermo_pw	Thermal properties from Quantum ESPRESSO	2.0.0

Software	Description	Versions	Docs
VASP	Plane-wave DFT with pseudopotentials (license required)	5.4.4, 5.4.4-Wannier90-1.2, 6.2.1, 6.2.1-vtst-182, 6.4.1 (+ Misha, VTST, VTST-182-VASPsol-1.0-Wannier-2.1.0, Wannier90-1.2-Mihovil, Wannier90-2.1.0 variants)	Guide
Quantum ESPRESSO	Plane-wave DFT, phonons, TDDFT, linear response	6.5, 6.6, 6.8, 7.2	Guide
Siesta	DFT with numerical atomic orbitals, O(N) methods	5.0.1, 5.2.2, tddft (+ new-integrator-202511 variants)	Guide
ABINIT	Plane-wave DFT, DFPT, many-body perturbation theory	9.10.3	Guide
CP2K	Mixed Gaussian/plane-wave DFT, QM/MM	6.1, 7.1, 9.1, 2023.1, 2023.2	Guide
CASTEP	Plane-wave DFT (license required)	22.11	Guide
GPAW	Real-space/plane-wave DFT based on PAW	0.9.20000, 20.10.0, 21.6.0, 22.1.0, 22.8.0, 23.6.1, 23.9.1, 24.1.0, 24.6.0 (+ ASE-3.20.1-Python-3.7.4, ASE-3.22.0, ASE-3.22.1, libvdwxc-0.4.0, ramantensor, setups variants)
exciting	All-electron full-potential LAPW	neon-21
WIEN2k	Full-potential LAPW (license required)	17.1, 19.2, 21.1, 23.2	Guide
Elk	Full-potential LAPW, open source	6.3.2, 7.2.42	Guide
FLEUR	Full-potential LAPW (FLAPW)	v26f (+ HDF5-1.10.6 variants)
Yambo	Many-body perturbation theory (GW, BSE)	5.0.4
BerkeleyGW	GW and BSE calculations	2.1.0, 3.0.1 (+ Python-3.7.4 variants)
MOLGW	GW and BSE for molecules	2.E-am7, 3.0
CRYSTAL17	Periodic DFT with Gaussian basis sets (IKUR license)	1.0.2-intel2020b (+ IKUR variants)

Software	Description	Versions	Docs
VASP	Plane-wave DFT with pseudopotentials (license required)	5.3.5-hannes, 5.4.1-05Feb16-OMC, 5.4.1-05Feb16-unpatched-Misha, 5.4.1-NBO, 5.4.1-Wannier90-1.2-05Feb16-unpatched-Misha, 5.4.4, 5.4.4-intel-VTST-179, 5.4.4-Wannier90-1.2, 5.4.4-Wannier90-1.2-modified-Z2Pack, 6.4.1 (+ debug variants)	Guide
Quantum ESPRESSO	Plane-wave DFT, phonons, TDDFT, linear response	4.3.2, 5.3, 6.2, 6.2.1, 6.2.1-develop-54a55df0, 6.3, 6.4, 6.5, 6.7, 7.2, 7.3, old_6.5 (+ hybrid, mt, thermo variants)	Guide
Siesta	DFT with numerical atomic orbitals, O(N) methods	4.1.5	Guide
ABINIT	Plane-wave DFT, DFPT, many-body perturbation theory	8.4.4, 8.6.3, 8.8.4, 8.9.3, 8.10.3 (+ Wannier90-2.1.0 variants)	Guide
CP2K	Mixed Gaussian/plane-wave DFT, QM/MM	4.1, 5.1, 9.1, 2023.2, 2024.3 (+ kovaltasha variants)	Guide
CASTEP	Plane-wave DFT (license required)	22.11	Guide
GPAW	Real-space/plane-wave DFT based on PAW	0.9.20000, 1.3.0, 1.4.0, 24.1.0, 24.6.0 (+ setups variants)
WIEN2k	Full-potential LAPW (license required)	17.1, 19.1, 21.1 (+ bugged variants)	Guide
Elk	Full-potential LAPW, open source	4.3.6, 5.2.14, 6.8.4, 7.2.42 (+ hybrid, mt variants)	Guide
FLEUR	Full-potential LAPW (FLAPW)	0.26e, 0.26e-no-HDF5, 0.26f, 0.26frc, 0.26frc-no-HDF5, 0.27R3, 0.27R3.1
Yambo	Many-body perturbation theory (GW, BSE)	4.5.1, 5.0.4
BerkeleyGW	GW and BSE calculations	1.2.0, 2.1.0, 3.0.1 (+ Python-3.7.4 variants)
MOLGW	GW and BSE for molecules	1.H, 1.H-am7, 2.E-am7
Octopus	Real-space TD-DFT and ground-state DFT	14.1
Spex	GW calculations within the FLAPW method	5.00-v26, 5.00-v27
CRYSTAL17	Periodic DFT with Gaussian basis sets (IKUR license)	1.0.2-intel2020b (+ IKUR variants)
CPMD	Car-Parrinello molecular dynamics	4.1

Quantum chemistry¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
Gaussian	General-purpose quantum chemistry (license required)	03-dp, 16	Guide
ORCA	DFT, post-Hartree-Fock, spectroscopy	5.0.4, 6.0.0, 6.1.0 (+ xtb variants)	Guide
NWChem	Scalable quantum chemistry	7.0.2
GAMESS-US	Ab initio quantum chemistry	20230930-R2	Guide
PSI4	Open-source quantum chemistry	1.8.2
OpenMolcas	Multiconfigurational quantum chemistry	23.06, 25.06 (+ noGA variants)
TURBOMOLE	DFT and wavefunction methods (license required)	7.6
BAGEL	Relativistic electronic structure	1.2.2
DoNOF	Natural orbital functional theory	ef1d9ed
QUICK	GPU-accelerated DFT and HF	25.03
Multiwfn	Wavefunction analysis	3.7
AIMAll	Atoms in Molecules topological analysis	19.10.12	Guide
NBO	Natural Bond Orbital analysis	6.0

Software	Description	Versions	Docs
Gaussian	General-purpose quantum chemistry (license required)	03-dp, 16, 16-C.01-double, 16-C.01-mod, 16-dp	Guide
ORCA	DFT, post-Hartree-Fock, spectroscopy	4.2.1, 5.0.0, 5.0.1, 5.0.2, 5.0.4, 6.0.0	Guide
NWChem	Scalable quantum chemistry	7.0.0 (+ Python-3.7.4 variants)
GAMESS-US	Ab initio quantum chemistry	20171111-R3, 20171111-R3-NBO_6.0, 20200930-R2, test_20171111-R3	Guide
PSI4	Open-source quantum chemistry	1.3.2, 1.8.2 (+ Python-3.8.2, max-am-eri-7 variants)
OpenMolcas	Multiconfigurational quantum chemistry	18.09, 20.10, 21.06, 22.10 (+ Python-3.7.4, Python-3.8.2, Python-3.8.2-noGA variants)
TURBOMOLE	DFT and wavefunction methods (license required)	7.6, 7.6-mpi, 7.6-smp (+ IKUR variants)
AIMAll	Atoms in Molecules topological analysis	17.11.14B, 19.10.12	Guide
NBO	Natural Bond Orbital analysis	6.0
Dalton	Molecular electronic structure	2020.0
LSDalton	Linear-scaling molecular electronic structure	2020.0
MRCC	Coupled-cluster and multireference methods	2020-02-22
QCMaquis	DMRG quantum chemistry	3.1.2
FCclasses	Franck-Condon and Herzberg-Teller spectra	3.0.1

Software	Description	Versions	Docs
Gaussian	General-purpose quantum chemistry (license required)	03-dp, 09, 16, 16-C.01, 16-dp	Guide
ORCA	DFT, post-Hartree-Fock, spectroscopy	4.0.1.2-OpenMPI-2.0.2, 4.2.1, 5.0.0, 5.0.3	Guide
NWChem	Scalable quantum chemistry	6.6.revision27746, 6.8.revision47 (+ 2015-10-20-patches-20170814-Python-2.7.13, 2017-12-14-Python-2.7.14 variants)
GAMESS-US	Ab initio quantum chemistry	20171111-R3, 20200930-R2, 20230930-R2 (+ noMPI variants)	Guide
PSI4	Open-source quantum chemistry	1.1, 1.1-psi4conda, 1.2.1 (+ Python-2.7.15, Python-2.7.15-maxam8 variants)
OpenMolcas	Multiconfigurational quantum chemistry	18.09, 21.06 (+ Python-3.6.6 variants)
TURBOMOLE	DFT and wavefunction methods (license required)	7.6, 7.6-mpi, 7.6-smp (+ IKUR variants)
BAGEL	Relativistic electronic structure	1.1.1
AIMAll	Atoms in Molecules topological analysis	17.11.14B, 19.10.12	Guide
NBO	Natural Bond Orbital analysis	6.0
Dalton	Molecular electronic structure	2020.1
LSDalton	Linear-scaling molecular electronic structure	2020.0
MRCC	Coupled-cluster and multireference methods	2020-02-22
CFOUR	Coupled-cluster and high-accuracy methods	2.1-double-OpenMPI-2.1.2, 2.1-OpenMPI-2.1.2
CheMPS2	DMRG for ab initio quantum chemistry	1.6, 1.7.1, 1.7.2, 1.8.8, 1.8.9, 1.8.9-comp
MOPAC	Semiempirical quantum chemistry	2016

Molecular dynamics and simulation¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
GROMACS	Biomolecular MD, GPU-accelerated	2019.4, 2020.7, 2021.5, 2023, 2023.1, 2024, 2024.2, 2024.4, 2025.3, 2026.2, constantph (+ PLUMED-2.7.2, PLUMED-2.8.0, PLUMED-2.9.0, PLUMED-2.9.2 variants)	Guide
LAMMPS	General-purpose MD, many-body potentials	01Feb2024, 23Jun2022, 27Aug2024, 27Jun2024, 29Aug2024, 29Aug2024_update2, 2Aug2023 (+ PLUMED-ORB-V3, SchNetPack, grace, kokkos, kokkos-CUDA-11.4.1, kokkos-GPU-PLUMED-2.9.0-CUDA-11.4.1, kokkos-PLUMED-2.10.0, kokkos-PLUMED-2.8.0-CUDA-11.4.1, kokkos-SchNetPack-CUDA-12.1.1, kokkos-mace-CUDA-12.1.1, kokkos-malloc-async-CUDA-11.4.1, kokkos-ml-hdnnp, mace variants)	Guide
NAMD	Scalable biomolecular MD, GPU-accelerated	2.14.0, 3.0.1 (+ netlrts-smp-CUDA variants)	Guide
Amber	Biomolecular MD and free energy (license required)	22.0, 24.0 (+ AmberTools-22.3-CUDA-11.4.1, AmberTools-25-CUDA-12.1.1-DeePMD, AmberTools-25-CUDA-12.4.0 variants)
OpenMM	High-performance MD with Python API	8.0.0
DeePMD	Machine learning potentials for MD	2.2.10-cpu, 2.2.10-gpu
PLUMED	Enhanced sampling and free energy methods	2.7.2, 2.7.3, 2.8.0, 2.8.1, 2.9.0, 2.9.1, 2.9.2, 2.10.0 (+ LibTorch-1.13.1 variants)

Software	Description	Versions	Docs
GROMACS	Biomolecular MD, GPU-accelerated	4.6.5, 2016.4, 2019.4, 2020, 2020.1, 2020.3, 2020.4, 2021.2, 2021.3, 2022.4, 2022.5, 2023.1, 2023.5, 2024.4, constantph (+ PLUMED-2.4.0, PLUMED-2.7.2, PLUMED-2.8.1, PLUMED-2.9.0, Python-3.8.2 variants)	Guide
LAMMPS	General-purpose MD, many-body potentials	2024.08.29-python-3.12-phonopy-phono3py, 22Jul2025, 23Jun2022, 29Aug2024, 3Mar2020 (+ ORB, Python-3.7.4-kokkos, Python-3.8.2-kokkos, kokkos, kokkos-CUDA-11.4.1, kokkos-PLUMED-2.10.0 variants)	Guide
NAMD	Scalable biomolecular MD, GPU-accelerated	2.14, 2.14-verbs (+ mpi variants)	Guide
Amber	Biomolecular MD and free energy (license required)	22, 22.0, 22.3 (+ AmberTools-22.3-CUDA-11.4.1, IKUR variants)
PLUMED	Enhanced sampling and free energy methods	2.6.0, 2.6.2, 2.7.2, 2.8.0, 2.8.1, 2.9.0, 2.10.0 (+ Python-3.8.2 variants)
GULP	Force field fitting and lattice dynamics	5.1, 6.0, 6.0_patched

Software	Description	Versions	Docs
GROMACS	Biomolecular MD, GPU-accelerated	4.0.5-mod, 4.0.5-mod2, 5.0.7, 5.1.2, 2016.4, 2018, 2019, 2019.2, 2019.4, 2021.3, 2022.4 (+ Gold, hybrid, minimalopt, noopt variants)	Guide
LAMMPS	General-purpose MD, many-body potentials	11Aug2017, 16Mar2018, 23Jun2022, 29Mar2019, 3Mar2020 (+ Python-3.7.4-kokkos, full, kokkos variants)	Guide
NAMD	Scalable biomolecular MD, GPU-accelerated	2.12, 2.13 (+ mpi variants)	Guide
Amber	Biomolecular MD and free energy (license required)	22 (+ IKUR variants)
PLUMED	Enhanced sampling and free energy methods	2.3.0, 2.4.0
GULP	Force field fitting and lattice dynamics	5.0, 5.1, 6.0

Atomistic tools and post-processing¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
AMS	Amsterdam Modeling Suite: DFT, reactive MD (IKUR license)	2024.102, 2025.102 (+ IKUR variants)
QuantumATK	Electronic transport, NEGF (license required)	5.8.1, 2022.03, 2025.06, 2025.06-SP1
Schrodinger	Drug discovery and materials science (license required)	2024-1, 2024-4
ASE	Atomic Simulation Environment (Python)	3.22.1, 3.23.0
Wannier90	Maximally-localized Wannier functions	3.1.0	Guide
WannierTools	Topological properties from Wannier functions	2.5.1
FermiSurfer	Fermi surface visualization	2.4.0
phonopy	Phonon calculations	2.20.0
phono3py	Phonon-phonon interactions, thermal conductivity	3.5.2
VASPKIT	Pre/post-processing toolkit for VASP	1.3.5
kmos	Kinetic Monte Carlo simulations	0.3.21
TRIQS	Toolbox for Research on Interacting Quantum Systems	3.1.1
NRGLjubljana	Numerical renormalization group	2020.09
DFT-D3	Dispersion correction for DFT	3.2.0
Simple-DFTD3	Reimplementation of DFT-D3	1.2.1
CatLearn	Machine learning for catalysis	0.6.2
BandUP	Band unfolding for supercell calculations	3.0.0-beta6
pDynamo3	QM/MM simulations	da6e90f

Software	Description	Versions	Docs
AMS	Amsterdam Modeling Suite: DFT, reactive MD (IKUR license)	2022.103, 2024.102 (+ IKUR variants)
ASE	Atomic Simulation Environment (Python)	3.20.1, 3.22.0, 3.22.1, 3.23.0 (+ Python-3.7.4 variants)
Wannier90	Maximally-localized Wannier functions	1.2, 2.1.0, 3.1.0	Guide
WannierTools	Topological properties from Wannier functions	2.5.1, 2.7.0
phonopy	Phonon calculations	2.7.1, 2.20.0-python-3.10 (+ Python-3.7.4 variants)
TRIQS	Toolbox for Research on Interacting Quantum Systems	3.1.1
DFT-D3	Dispersion correction for DFT	3.2.0
Simple-DFTD3	Reimplementation of DFT-D3	0.7.0, 1.2.1
CatLearn	Machine learning for catalysis	0.6.2
ShengBTE	Lattice thermal conductivity from third-order IFCs	1.5.0, 1.5.1
ALAMODE	Anharmonic lattice model for phonon transport	1.0.2, 1.1.0, 1.2.0, 1.3.0
KITE	Tight-binding transport in disordered systems	1.1 (+ Python-3.8.2 variants)
pDynamo3	QM/MM simulations	da6e90f
atomsk	Atomic structure file conversion and manipulation	0.13.1

Software	Description	Versions	Docs
ASE	Atomic Simulation Environment (Python)	3.15.0, 3.16.2, 3.17.0, 3.22.1, 3.23.0, psa.3.17.0 (+ Python-2.7.14, Python-3.6.3, Python-3.6.6, Python-3.6.6-Aenet variants)
Wannier90	Maximally-localized Wannier functions	1.2, 1.2-modified-Z2Pack, 2.0.1.1, 2.1.0, 3.0.0, 3.1.0 (+ mt variants)	Guide
WannierTools	Topological properties from Wannier functions	2.2.5, 2.4.0, 2.5.1
phonopy	Phonon calculations	1.12.2.20, 2.7.1 (+ Python-2.7.14, Python-3.7.4 variants)
TRIQS	Toolbox for Research on Interacting Quantum Systems	3.1.1
NRGLjubljana	Numerical renormalization group	2.4.3.23
DFT-D3	Dispersion correction for DFT	3.2.0
ShengBTE	Lattice thermal conductivity from third-order IFCs	1.1.1
almaBTE	Thermal transport from first principles	1.2
ALAMODE	Anharmonic lattice model for phonon transport	1.0.2
Inelastica	Inelastic electron transport for Siesta	1.3.5, 1.3.5-dipc
KITE	Tight-binding transport in disordered systems	1.1, KITE-0de82fe (+ Python-3.8.2 variants)
Z2Pack	Topological invariant calculations	2.1.0, 2.1.1
BandUP	Band unfolding for supercell calculations	2.9.0

Computational fluid dynamics and engineering¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
OpenFOAM	Open-source CFD	13, v2306	Guide
COMSOL	Multiphysics simulation (license required)	6.1, 6.2	Guide
WRF	Weather Research and Forecasting model	4.4 (+ dmpar variants)
OpenFAST	Wind turbine aeroelastic simulation	3.5.0
CONQUEST	Large-scale DFT with O(N) methods	1.3, 1.4

Software	Description	Versions	Docs
OpenFOAM	Open-source CFD	7, 8, v1912, v2306	Guide
COMSOL	Multiphysics simulation (license required)	5.5, 5.6, 6.0, 6.1-IKUR, 6.1-NANOPHOTONICS, 6.2.0.415-IKUR	Guide
ANSYS Fluent	Commercial CFD (license required)	2021R1 (+ FLUENT variants)
WRF	Weather Research and Forecasting model	4.1.3, 4.2.2, 4.3 (+ dm+sm, dmpar variants)
OpenFAST	Wind turbine aeroelastic simulation	3.0.0, 3.3.0
FreeFEM	Finite element PDE solver	4.5, 4.13 (+ Python-3.7.4 variants)
Meep	FDTD electromagnetic simulation (open source)	1.25.0
MPB	Photonic band structure	20210621, a6da0e8

Software	Description	Versions	Docs
OpenFOAM	Open-source CFD	v1906, v1912	Guide
COMSOL	Multiphysics simulation (license required)	5.5, 6.0, 6.1-IKUR, 6.1-NANOPHOTONICS, 6.2.0.415-IKUR	Guide
ANSYS Fluent	Commercial CFD (license required)	2021R1 (+ FLUENT variants)
FEniCS	Finite element PDE solver (open source)	2019.1.0-conda
Meep	FDTD electromagnetic simulation (open source)	1.4.3, 1.6.0, 1.14.0 (+ Python-2.7.14 variants)
MPB	Photonic band structure	1.8.0, 1.11.1, 20210621, 20220525 (+ with-hermitian-eps variants)

Radiation transport and photonics¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
Geant4	Particle transport simulation	11.1, 11.1.2, 11.2.2, 11.3, 11.3.0 (+ Qt5, Qt6, data variants)
GATE	Geant4-based Monte Carlo for medical physics	9.4, 10.0.2, 10.1.0
MCX	GPU Monte Carlo photon transport for biomedical optics (DOT, fNIRS)	2025.10	Guide
FDTD	Finite-difference time-domain photonics (Lumerical, license required)	2021-R2.2-2806, 2025R1.03
mumax	GPU-accelerated micromagnetic simulations	3.10

Software	Description	Versions
Geant4	Particle transport simulation	10.6.2, 10.7.1, 11.0.0, 11.0.2, 11.0.3, 20210510 (+ HDF5-1.12.1, OpenGL, data variants)
FDTD	Finite-difference time-domain photonics (Lumerical, license required)	2021-R2.2-2806-df9013d, 2022-R1.4-3044-a096830, 2022-R2.1-3131-7e1e3e5 (+ IKUR variants)
mumax	GPU-accelerated micromagnetic simulations	3.10

Software	Description	Versions
Geant4	Particle transport simulation	10.04.p02
FDTD	Finite-difference time-domain photonics (Lumerical, license required)	8.18.1365, 8.19.1584, 8.20.1731, 8.21.1933, 2021-R2.2-2806-df9013d, 2022-R1.4-3044-a096830, 2022-R2.1-3131-7e1e3e5, 2019b-r4-d010674, 2019b-r6-1db3676 (+ IKUR variants)
PYTHIA	Monte Carlo event generator for particle physics	8.309
Genie	Neutrino Monte Carlo event generator	3.04.02

Machine learning and AI¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
PyTorch	Deep learning framework, GPU-accelerated	1.10.0, 1.12.0, 1.12.1, 2.1.2	Guide
TensorFlow	Deep learning framework, GPU-accelerated	2.11.0
jax	Composable transformations for NumPy, GPU/TPU	0.3.25
scikit-learn	Machine learning in Python	0.24.2, 1.1.2, 1.2.1, 1.3.1
AlphaFold	Protein structure prediction	2.3.1, 3.0.1	Guide
RFdiffusion	Protein design with diffusion models	1.1.0
e3nn	E(3)-equivariant neural networks	0.3.3

Software	Description	Versions	Docs
TensorFlow	Deep learning framework, GPU-accelerated	2.1.0-mkl_py37h80a91df_0, 2.2.0-gpu_py38hb782248_0, 2.4.1, 2.4.1-gpu_py37ha2e99fa_0, 2.8.4
scikit-learn	Machine learning in Python	0.23.2, 1.1.2
AlphaFold	Protein structure prediction	2.0.1, 2.1.1	Guide

Software	Description	Versions	Docs
TensorFlow	Deep learning framework, GPU-accelerated	2.1.0-mkl_py37h80a91df_0

Bioinformatics and structural biology¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions
BLAST+	Sequence alignment and search	2.14.0
BWA	Burrows-Wheeler read aligner	0.7.17
SAMtools	SAM/BAM alignment file manipulation	1.16.1, 1.17, 1.18
BCFtools	Variant calling and VCF manipulation	1.18
FastQC	Quality control for sequencing data	0.12.1-Java-11
Trimmomatic	Adapter trimming for sequencing reads	0.39-Java-17
HMMER	Sequence homology search with profile HMMs	3.3.2
MAFFT	Multiple sequence alignment	7.505 (+ with-extensions variants)
SPAdes	Genome assembler	3.15.4
Seurat	Single-cell RNA-seq analysis (R)	5.1.0 (+ R-4.2.1 variants)
RELION	Cryo-EM structure determination	5.0.0
EMAN2	Cryo-EM image processing	2.99.47
topaz	Particle picking for cryo-EM with deep learning	0.2.5, 0.3.16
CCP4	Macromolecular crystallography	8.0.015
FreeSurfer	Brain MRI analysis	7.4.0
FSL	Neuroimaging analysis	6.0.5.1
AFNI	Functional neuroimaging analysis	23.0.03, 24.2.01, 24.3.06 (+ plugin variants)
MRtrix	Diffusion MRI analysis	3.0.4
IMOD	Cryo-ET image processing	4.11.5
MotionCor2	Cryo-EM motion correction	1.5.0, 1.6.4
R (Bioconductor)	Statistical genomics (via R-bundle-Bioconductor)	3.15, 3.16, 3.18 (+ R-4.2.1, R-4.2.2, R-4.3.2 variants)

Software	Description	Versions
HMMER	Sequence homology search with profile HMMs	3.3.2
Seurat	Single-cell RNA-seq analysis (R)	5.1.0 (+ R-4.2.1 variants)
RELION	Cryo-EM structure determination	3.1.3, 4.0
EMAN2	Cryo-EM image processing	2.91
topaz	Particle picking for cryo-EM with deep learning	0.2.5-py_0
FreeSurfer	Brain MRI analysis	7.1.1, 7.2.0
MRtrix	Diffusion MRI analysis	3.0.2 (+ Python-3.7.4 variants)
IMOD	Cryo-ET image processing	4.11.5, 11.20
MotionCor2	Cryo-EM motion correction	1.3.2, 1.4.7
ANTs	Advanced Normalization Tools for neuroimaging	2.3.2, 2.3.5 (+ Python-3.7.4 variants)
R (Bioconductor)	Statistical genomics (via R-bundle-Bioconductor)	3.11, 3.15 (+ R-4.0.0, R-4.2.1 variants)

Software	Description	Versions
HMMER	Sequence homology search with profile HMMs	3.3.2
FreeSurfer	Brain MRI analysis	6.0.1
FSL	Neuroimaging analysis	5.0.11, 6.0.0 (+ Python-3.6.6 variants)
AFNI	Functional neuroimaging analysis	18.3.00, 18.3.16 (+ Python-2.7.15, Python-3.6.6 variants)
MRtrix	Diffusion MRI analysis	3.0.0, 3.0.2 (+ Python-3.7.4, Python-3.8.2 variants)
ANTs	Advanced Normalization Tools for neuroimaging	2.3.1, 2.3.2, 2.3.5 (+ Python-3.7.4 variants)

Mathematics, statistics, and data analysis¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
MATLAB	Numerical computing (IKUR license, all toolboxes)	2023a-r5, 2024a-r4, 2024b, 2025b, 2025b-r1, 2025b-r1-iso (+ IKUR variants)	Guide
Mathematica	Symbolic and numerical computation (license required)	11.0.1, 13.2.1, 14.2.0	Guide
R	Statistical computing and graphics	4.2.1, 4.2.2, 4.3.2, 4.4.1	Guide
Octave	Open-source numerical computing (MATLAB compatible)	7.1.0, 9.3.0
Julia	High-performance scientific computing	1.9.0, 1.10.3, 1.11.6
JAGS	Bayesian analysis with Gibbs sampling	4.3.2
ROOT	CERN data analysis framework	6.26.06

Software	Description	Versions	Docs
MATLAB	Numerical computing (IKUR license, all toolboxes)	R2017b, R2020b, R2022a (+ IKUR variants)	Guide
Mathematica	Symbolic and numerical computation (license required)	12.1.1	Guide
R	Statistical computing and graphics	3.6.2, 4.0.0, 4.0.4, 4.2.1	Guide
Octave	Open-source numerical computing (MATLAB compatible)	6.2.0
Julia	High-performance scientific computing	1.4.1, 1.6.1, 1.7.2, 1.8.2, 1.10.1
ROOT	CERN data analysis framework	6.22.08, 6.24.06
Macaulay2	Algebraic geometry and commutative algebra	1.17.1, 1.19.1
CPLEX	Mathematical optimization (license required)	12.10 (+ Python-3.7.4 variants)

Software	Description	Versions	Docs
MATLAB	Numerical computing (IKUR license, all toolboxes)	R2011b, R2014b, R2018a, R2018b, R2019b, R2020b, R2022a, R2022a-IKUR (+ IKUR variants)	Guide
Mathematica	Symbolic and numerical computation (license required)	7.0.1	Guide
R	Statistical computing and graphics	3.4.0, 3.4.3, 3.5.1, 3.6.2 (+ X11-20170314, X11-20171023 variants)	Guide
Octave	Open-source numerical computing (MATLAB compatible)	5.1.0, 5.2.0, 6.2.0
Julia	High-performance scientific computing	0.6.2, 1.6.1, 1.7.2, 1.10.1, 1.11.4
ROOT	CERN data analysis framework	6.14.06, 6.26.10 (+ Python-2.7.15 variants)
CPLEX	Mathematical optimization (license required)	12.10 (+ Python-3.7.4 variants)

Visualization¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
ParaView	Large-scale scientific visualization	5.11.0, 5.11.2 (+ mpi variants)	Guide
VMD	Molecular visualization and analysis	1.9.4a57
XCrySDen	Crystalline structure and electron density	1.6.2
Molden	Molecular orbital and density visualization	7.1
gnuplot	Command-line plotting	5.4.2, 5.4.4, 5.4.6, 5.4.8
Grace	2D plotting (xmgrace)	5.1.25

Software	Description	Versions	Docs
ParaView	Large-scale scientific visualization	5.6.2, 5.8.1 (+ Python-3.7.4-mpi, mpi variants)	Guide
VMD	Molecular visualization and analysis	1.9.4a43 (+ Python-3.7.4 variants)
XCrySDen	Crystalline structure and electron density	1.6.2
VESTA	Crystal structure and electron density visualization	3.5.7
Molden	Molecular orbital and density visualization	6.1, 6.8
gnuplot	Command-line plotting	5.2.8, 5.4.1

Software	Description	Versions	Docs
ParaView	Large-scale scientific visualization	5.6.2 (+ Python-3.7.4-mpi variants)	Guide
VMD	Molecular visualization and analysis	1.9.3 (+ Python-2.7.15 variants)
XCrySDen	Crystalline structure and electron density	1.5.60-semishared
VESTA	Crystal structure and electron density visualization	3.5.7
Molden	Molecular orbital and density visualization	5.6, 5.8.2, 6.8
gnuplot	Command-line plotting	5.2.2, 5.2.8, 5.4.1
Grace	2D plotting (xmgrace)	5.1.25

Scientific libraries¶

HyperionAtlas EDRAtlas FDR

Library	Description	Versions
FFTW	Fast Fourier transforms (serial and MPI)	3.3.9, 3.3.10
HDF5	Hierarchical data format (serial and parallel)	1.10.7, 1.12.1, 1.12.2, 1.14.0, 1.14.3, 1.14.5 (+ serial variants)
netCDF	Network Common Data Form (C and Fortran)	4.5.3, 4.6.0, 4.6.1, 4.8.0, 4.8.1, 4.9.0, 4.9.2 (+ Fortran, WRF variants)
PETSc	Portable, Extensible Toolkit for Scientific Computation	3.15.1, 3.17.4, 3.18.4
SLEPc	Scalable Library for Eigenvalue Problem Computations	3.15.1, 3.17.2, 3.18.2
Boost	C++ libraries (including Boost.MPI and Boost.Python)	1.76.0, 1.77.0, 1.79.0, 1.81.0, 1.82.0, 1.83.0, 1.85.0, 1.88.0 (+ mpi variants)
GSL	GNU Scientific Library	2.7
libxc	Exchange-correlation functionals for DFT	4.3.4, 5.1.6, 5.2.3, 6.1.0, 6.2.2, 7.0.0-nvidia-compilers-25.3
ELPA	Eigenvalue solvers for dense symmetric matrices	2021.05.001, 2021.11.001, 2023.05.001, 2025.06.002
ScaLAPACK	Scalable Linear Algebra PACKage	2.1.0, 2.2.0, 2.2.2 (+ fb variants)
MUMPS	Multifrontal massively parallel sparse direct solver	5.4.0, 5.4.1, 5.5.1 (+ metis variants)
SCOTCH	Graph partitioning and sparse matrix ordering	6.1.0, 6.1.2, 7.0.1, 7.0.3
Hypre	Scalable linear solvers and multigrid methods	2.21.0, 2.24.0, 2.25.0
SuiteSparse	Sparse matrix algorithms	5.10.1, 5.13.0, 7.1.0 (+ METIS-5.1.0 variants)
METIS / ParMETIS	Graph and mesh partitioning	4.0.3, 5.1.0
magma	Matrix Algebra on GPU and Multicore Architectures	2.6.1, 2.6.2, 2.7.2
SUNDIALS	Suite of nonlinear and differential/algebraic equation solvers	6.3.0, 6.6.0
NLopt	Nonlinear optimization library	2.7.0, 2.7.1
NCCL	NVIDIA Collective Communications Library	2.20.5, 2.26.6
cuDNN	NVIDIA Deep Neural Network library	8.2.1.32, 8.4.1.50, 8.7.0.84, 8.9.2.26, 9.10.1.4
Eigen	C++ template library for linear algebra	3.3.9, 3.4.0
Armadillo	C++ linear algebra library	11.4.3, 12.6.2, 12.8.0
OpenBLAS	Optimized BLAS library	0.3.15, 0.3.18, 0.3.20, 0.3.21, 0.3.23, 0.3.24, 0.3.27, 0.3.29

Library	Description	Versions
FFTW	Fast Fourier transforms (serial and MPI)	3.3.8, 3.3.9, 3.3.10 (+ serial variants)
HDF5	Hierarchical data format (serial and parallel)	1.10.5, 1.10.6, 1.10.7, 1.12.1, 1.12.2, 1.14.0 (+ serial, threadsafe variants)
netCDF	Network Common Data Form (C and Fortran)	4.5.2, 4.5.3, 4.6.0, 4.6.1, 4.7.1, 4.7.4, 4.8.0, 4.8.1, 4.9.0, 4.9.2 (+ Fortran, WRF variants)
PETSc	Portable, Extensible Toolkit for Scientific Computation	3.12.4, 3.14.4_complex (+ Python-3.7.4, Python-3.8.2 variants)
SLEPc	Scalable Library for Eigenvalue Problem Computations	3.12.2 (+ Python-3.7.4 variants)
Boost	C++ libraries (including Boost.MPI and Boost.Python)	1.71.0, 1.72.0, 1.72.0-MPICH-3.3.2, 1.74.0, 1.76.0, 1.77.0, 1.79.0, 1.81.0, 1.82.0 (+ no_mpi, ucx variants)
GSL	GNU Scientific Library	2.6, 2.7
libxc	Exchange-correlation functionals for DFT	3.0.1, 4.3.4, 5.1.5, 5.1.6, 5.2.3, 6.1.0, 6.2.2
ELPA	Eigenvalue solvers for dense symmetric matrices	2019.11.001, 2020.11.001, 2021.05.001, 2021.11.001, 2023.05.001
ScaLAPACK	Scalable Linear Algebra PACKage	2.0.2, 2.1.0, 2.2.0 (+ fb variants)
MUMPS	Multifrontal massively parallel sparse direct solver	5.2.1, 5.3.5, 5.4.0 (+ metis variants)
SCOTCH	Graph partitioning and sparse matrix ordering	6.0.9, 6.1.0, 6.1.2, 7.0.3
METIS / ParMETIS	Graph and mesh partitioning	4.0.3, 5.1.0
NLopt	Nonlinear optimization library	2.6.1, 2.6.2, 2.7.1
NCCL	NVIDIA Collective Communications Library	2.8.3, 2.10.3, 2.12.12
cuDNN	NVIDIA Deep Neural Network library	7.0.5, 7.6.4.38, 8.0.4.30, 8.2.1.32, 8.4.1.50, 8.9.2.26
Eigen	C++ template library for linear algebra	3.3.7, 3.3.8, 3.3.9, 3.4.0
Armadillo	C++ linear algebra library	10.7.5, 11.4.3
GlobalArrays	Distributed dense arrays for parallel computing	5.8, 5.8.1, 5.8.2
OpenBLAS	Optimized BLAS library	0.3.7, 0.3.9, 0.3.12, 0.3.15, 0.3.18, 0.3.20, 0.3.21, 0.3.23

Library	Description	Versions
FFTW	Fast Fourier transforms (serial and MPI)	3.2, 3.3.4, 3.3.6, 3.3.7, 3.3.8, 3.3.9, 3.3.10
HDF5	Hierarchical data format (serial and parallel)	1.8.16, 1.8.17, 1.8.18, 1.8.19, 1.10.0-patch1, 1.10.1, 1.10.2, 1.10.5, 1.10.6, 1.10.7, 1.12.1, 1.12.2, 1.14.0 (+ serial variants)
netCDF	Network Common Data Form (C and Fortran)	4.4.0, 4.4.1, 4.4.1.1, 4.4.4, 4.5.0, 4.5.2, 4.5.3, 4.6.0, 4.6.1, 4.7.1, 4.7.4, 4.8.0, 4.8.1, 4.9.0 (+ Fortran, HDF5-1.10.1, HDF5-1.8.18, HDF5-1.8.19 variants)
PETSc	Portable, Extensible Toolkit for Scientific Computation	3.9.3, 3.12.4, 3.14.4 (+ Python-3.7.4 variants)
SLEPc	Scalable Library for Eigenvalue Problem Computations	3.12.2 (+ Python-3.7.4 variants)
Boost	C++ libraries (including Boost.MPI and Boost.Python)	1.61.0, 1.65.1, 1.71.0, 1.72.0, 1.76.0, 1.77.0, 1.79.0, 1.81.0, 1.82.0
GSL	GNU Scientific Library	2.3, 2.4, 2.5, 2.6, 2.7 (+ 2.30, 2.31.1 variants)
libxc	Exchange-correlation functionals for DFT	2.2.3, 3.0.0, 3.0.1, 4.0.1, 4.0.3, 4.2.3, 4.3.4, 5.0.0, 5.1.3, 5.1.5, 5.2.3, 6.1.0, 6.2.2 (+ 2.31.1 variants)
ELPA	Eigenvalue solvers for dense symmetric matrices	2017.11.001, 2018.11.001, 2019.11.001, 2021.11.001, 2022.05.001
ScaLAPACK	Scalable Linear Algebra PACKage	2.0.2, 2.1.0, 2.2.0 (+ OpenBLAS-0.2.18-LAPACK-3.6.1, OpenBLAS-0.2.19-LAPACK-3.7.0, OpenBLAS-0.2.20, OpenBLAS-0.3.1, fb variants)
MUMPS	Multifrontal massively parallel sparse direct solver	5.2.1 (+ metis variants)
SCOTCH	Graph partitioning and sparse matrix ordering	6.0.6, 6.0.9
Hypre	Scalable linear solvers and multigrid methods	2.18.2, 2.20.0
SuiteSparse	Sparse matrix algorithms	5.1.2, 5.6.0 (+ METIS-5.1.0 variants)
METIS / ParMETIS	Graph and mesh partitioning	4.0.3, 5.1.0
NLopt	Nonlinear optimization library	2.6.1, 2.6.2
Eigen	C++ template library for linear algebra	3.3.3, 3.3.4, 3.3.5, 3.3.7, 3.3.8, 3.3.9, 3.4.0
Armadillo	C++ linear algebra library	9.900.1
GlobalArrays	Distributed dense arrays for parallel computing	5.7
OpenBLAS	Optimized BLAS library	0.2.18, 0.2.19, 0.2.20, 0.3.1, 0.3.7, 0.3.9, 0.3.12, 0.3.15, 0.3.18, 0.3.20, 0.3.21, 0.3.23 (+ 2.26-LAPACK-3.6.1, 2.27-LAPACK-3.7.0, 2.28, 2.30, 2.30-INTERFACE64, int8 variants)

Workflow managers¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions	Docs
Nextflow	Reactive workflow framework for computational pipelines	23.04.2, 24.04.2, 25.04.6	Guide

Software	Description	Versions	Docs
Nextflow	Reactive workflow framework for computational pipelines	22.10.1	Guide

No modules available on this cluster.

Compilers and toolchains¶

HyperionAtlas EDRAtlas FDR

Software	Description	Versions
GCC	GNU Compiler Collection	10.3.0, 11.2.0, 11.3.0, 12.2.0, 12.3.0, 13.2.0, 13.3.0, 14.2.0
Intel compilers	Intel oneAPI C/C++ and Fortran compilers	2021.2.0, 2021.4.0, 2022.1.0, 2022.2.1, 2023.1.0, 2024.2.0
NVHPC	NVIDIA HPC SDK (nvc, nvc++, nvfortran)	23.1, 25.3
PGI	Portland Group compilers (legacy)	18.10 (+ 2.42 variants)
CUDA	NVIDIA CUDA Toolkit	10.1.243, 11.3.1, 11.4.1, 11.7.0, 11.8.0, 12.1.1, 12.2.2, 12.4.0, 12.8.0, 12.9.0
foss	GCC + OpenMPI + OpenBLAS + FFTW + ScaLAPACK	2021a, 2021b, 2022a, 2022b, 2023a, 2023b, 2024a, 2025a
intel	Intel compilers + Intel MPI + MKL	2021a, 2021b, 2022a, 2022b, 2023a, 2024a
OpenMPI	Open source MPI implementation	4.1.1, 4.1.4, 4.1.5, 4.1.6, 5.0.3, 5.0.7
Intel MPI	Intel MPI Library	2021.2.0, 2021.4.0, 2021.6.0, 2021.7.1, 2021.9.0, 2021.13.0
Intel MKL	Intel Math Kernel Library (BLAS, LAPACK, FFT)	2021.2.0, 2021.4.0, 2022.1.0, 2022.2.1, 2023.1.0, 2024.2.0 (+ FFTW variants)
CMake	Cross-platform build system	3.20.1, 3.21.1, 3.22.1, 3.23.1, 3.24.3, 3.26.3, 3.27.6, 3.29.3, 3.31.3

Software	Description	Versions
GCC	GNU Compiler Collection	4.9.3, 5.4.0, 8.2.0, 8.3.0, 9.2.0, 9.3.0, 10.2.0, 10.3.0, 11.2.0, 11.3.0, 12.2.0, 12.3.0, 13.2.0, 13.3.0, 14.2.0, 14.3.0
Intel compilers	Intel oneAPI C/C++ and Fortran compilers	2019.5.281, 2020.1.217, 2020.4.304, 2021.2.0, 2021.4.0, 2022.1.0, 2022.2.1, 2023.1.0
NVHPC	NVIDIA HPC SDK (nvc, nvc++, nvfortran)	21.2, 21.11, 21.11_old, 22.7
PGI	Portland Group compilers (legacy)	18.10 (+ 2.28 variants)
CUDA	NVIDIA CUDA Toolkit	8.0.61, 9.0.176, 9.1.85, 10.1.243, 10.2.89, 11.0.2, 11.1.1, 11.2.1, 11.3.1, 11.4.1, 11.6.0, 11.7.0, 12.1.1, 12.2.2, 12.8.0
foss	GCC + OpenMPI + OpenBLAS + FFTW + ScaLAPACK	2016a, 2019b, 2020a, 2020b, 2021a, 2021b, 2022a, 2022b, 2023a
intel	Intel compilers + Intel MPI + MKL	2019b, 2020a, 2020b, 2021a, 2021b, 2022a, 2022b, 2023a
OpenMPI	Open source MPI implementation	3.1.4, 4.0.3, 4.0.5, 4.1.1, 4.1.2, 4.1.4, 4.1.5 (+ PMI variants)
Intel MPI	Intel MPI Library	2018.5.288, 2019.7.217, 2019.9.304, 2021.2.0, 2021.4.0, 2021.6.0, 2021.7.1, 2021.9.0
Intel MKL	Intel Math Kernel Library (BLAS, LAPACK, FFT)	2019.5.281, 2020.1.217, 2020.4.304, 2021.2.0, 2021.4.0, 2022.1.0, 2022.2.1, 2023.1.0 (+ FFTW variants)
CMake	Cross-platform build system	3.31.8, 4.0.3

Software	Description	Versions
GCC	GNU Compiler Collection	4.9.2, 4.9.3, 4.9.3-binutils-2.25, 5.4.0, 5.4.0-2.26, 6.1.0, 6.1.0-2.27, 6.3.0, 6.3.0-2.27, 6.4.0, 6.4.0-2.28, 7.3.0, 7.3.0-2.30, 8.2.0, 8.2.0-2.31.1, 8.3.0, 9.3.0, 10.2.0, 10.3.0, 11.2.0, 11.3.0, 12.2.0, 12.3.0
Intel compilers	Intel oneAPI C/C++ and Fortran compilers	2016.3.210, 2017.1.132, 2017.4.196, 2018.1.163, 2018.3.222, 2019.1.144, 2019.5.281, 2020.1.217, 2020.4.304, 2021.2.0, 2021.4.0, 2022.1.0 (+ 2.26, 2.27, 2.28, 2.30, 2.31.1 variants)
PGI	Portland Group compilers (legacy)	18.4, 18.10 (+ 2.28 variants)
foss	GCC + OpenMPI + OpenBLAS + FFTW + ScaLAPACK	2016b, 2017a, 2017b, 2018a, 2018b, 2019b, 2020a, 2020b, 2021a, 2021b, 2022a, 2022b, 2023a
intel	Intel compilers + Intel MPI + MKL	2016b, 2017a, 2017b, 2018a, 2018b, 2019a, 2019b, 2020a, 2020b, 2021a, 2021b, 2022a
OpenMPI	Open source MPI implementation	1.10.2, 1.10.2-without-prefix, 1.10.3, 2.0.2, 2.1.0, 2.1.1, 2.1.2, 3.1.1, 3.1.3, 3.1.4, 4.0.3, 4.0.5, 4.1.1, 4.1.4, 4.1.5 (+ 2.26, 2.27, 2.28, 2.30, 2.31.1 variants)
Intel MPI	Intel MPI Library	5.1.3.181, 2017.1.132, 2017.3.196, 2018.1.163, 2018.3.222, 2018.4.274, 2018.5.288, 2019.7.217, 2019.9.304, 2021.2.0, 2021.4.0, 2021.6.0 (+ 2.26, 2.27, 2.28, 2.30, 2.31.1 variants)
Intel MKL	Intel Math Kernel Library (BLAS, LAPACK, FFT)	11.3.3.210, 2017.1.132, 2017.3.196, 2018.1.163, 2018.3.222, 2019.1.144, 2019.5.281, 2020.1.217, 2020.4.304, 2021.2.0, 2021.4.0, 2022.1.0 (+ FFTW variants)
CMake	Cross-platform build system	3.2.2, 3.4.3, 3.5.2, 3.6.1, 3.7.1, 3.7.2, 3.8.0, 3.9.1, 3.9.4, 3.9.5, 3.9.6, 3.10.0, 3.10.2, 3.11.4, 3.12.1, 3.13.3, 3.15.3, 3.16.4, 3.18.4, 3.24.3, 3.26.3