[orca-step]
# User-configurable options for the ORCA step. Where ORCA is and how to launch
# it -- its executable path and the OpenMPI library directory for parallel runs
# -- are set separately in ~/SEAMM/orca.ini.

# How many cores/processes ORCA may use (via %pal). 'available' (the default)
# uses all the cores the machine/job provides; give an integer to cap it, or 1
# to force serial. Parallel ORCA needs a matching OpenMPI runtime, whose
# location is set with 'library-path' in orca.ini.
# ncores = available

# Memory per process for ORCA's %maxcore. 'available' (the default) scales to
# the memory per core; 'all' divides the whole node among the processes; or give
# an explicit amount such as '3 GB'.
# memory = available

# Maximum number of atoms for which to print detailed per-atom results.
# max_atoms_to_print = 25
