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