# ASE configuration file (ASE >= 3.23). Copy to ~/.config/ase/config.ini
#   mkdir -p ~/.config/ase && cp ase_config.ini.example ~/.config/ase/config.ini
# Check what ASE sees with:  ase info --calculators
# Values in [environment] replace the old environment variables, which
# ASE 3.29 still reads but with an ASEEnvDeprecationWarning.

[environment]
VASP_PP_PATH = /home/your_name/vasp_pp
ASE_VASP_COMMAND = mpirun -np 8 vasp_std
ASE_GAUSSIAN_COMMAND = g16 < PREFIX.com > PREFIX.log
ASE_CP2K_COMMAND = mpirun -np 4 cp2k.psmp -s
OPENMX_DFT_DATA_PATH = /home/your_name/openmx4.0/DFT_DATA19

# Calculators based on GenericFileIOCalculator (e.g. espresso, abinit)
# read their own sections, for example:
# [espresso]
# command = mpirun -np 8 pw.x
# pseudo_dir = /home/your_name/pseudo