Installation of FIREBALL#

  • Intel compiler (MKL, ifort, icc, mpi)

  • Clone thunder-master and thunder-fireball

  • Edit src/include/OPTIONS, src/MACHINE/MYMACHINE, src/Makefile

  • Run make fireball-ase.x

Installation of thunder-ase#

thunder-ase package is not only the ASE interface for FIREBALL, but also provides many other useful functions.

  • Just Run pip install -U thunder-ase in terminal. That’s all.


  • ase

  • dftd4 and dftd4-python for DFT-D4 (optional)