Installation#
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.
Requirements
ase
dftd4 and dftd4-python for DFT-D4 (optional)