Kestrel Software

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-compcommand

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)