[fhi-aims-step]
# Do not print atom data to the output if there are more than this
# many atoms. Defaults to 25

# max-atoms-to-print = 25

# How many cores to use for FHI-aims.  Set to 1 to always run serial.
# FHI-aims will try to choose a reasonable number of
# cores based on the size of the system and other parameters. The
# option 'atoms-per-core' can be used to tune this estimate.
#
# The default is 'available', meaning use all the cores available to
# the calculation if that makes sense based on the type of
# calculation. Otherwise you can give a number here. Note that the
# [DEFAULT] section may override the default.

# ncores = available

# The optimal number of atoms per core. You may wish to change this if
# you consistently use expensive functionals, or have e.g. GPUs. The
# default is 5.

# atoms-per-core = 5

# Whether to write local HTML files for the graphs, etc. generated so
# they can be viewed without the SEAMM Dashboard.

# html = False

# Information about where/how the executables are installed
# installation may be 'path', 'conda' or 'modules'. If a module is
# specified it will be loaded and those executables used.  In this
# case, any path specified using path will be ignored.

installation = not installed
conda-environment =
modules = 

# The path to the basis sets for aims

# basis-path = 

# The path to the executables. Can be empty or not present, in which
# case the default PATH is used.  If a path is given the aims executable
# at this location will be used. If mpiexec is also present
# it will be used; otherwise mpiexec from the normal PATH will be
# used.
#
# Ignored if a module is used. The default is to use the PATH
# environment variable.

# path =

# The name of the executable

# aims = aims.x

# If you are running from a queueing system such as SLURM, if MPI was compiled
# to know about the batch system, you should be able to use something like
# 'srun' or 'mpirun' with no further arguments to run parallel tasks. If
# you are not lucky, and need the parameters, you can add them to the command
# line like this:
#
# mpiexec = mpirun -n {NTASKS} -H {NODELIST} -npernode {NTASKS_PER_NODE}
#
# SEAMM picks up the environment variables such as SLURM_NTASKS, strips the
# prefix from them and replaces any instances in the command line that are
# enclosed in braces. Hopefully this lets you construct the correct command
# line.
