Compilers
- Intel compilers and MKL
- Available in /opt/intel
- setup environment with the
intel-comp
command
- Portland Group Compilers
- Available in /opt/pgi
- setup environment with the
pgi-comp
command
Scientific software
- Abinit
- CFOUR
- CREST (xtb)
- COPASI
- DFTB+
- Gaussian
- GROMACS
- Jupyter Notebook
- MATLAB
- Molpro (licensed per research group)
- NBO
- NISE
- ORCA
- Quantum ESPRESSO
- VASP (licensed per research group)