[orca-step]
# Path to the ORCA executable, if it is not on the PATH. ORCA must be invoked by
# its full path so it can find its sub-programs.
# orca-path =

# 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 (library-path).
# 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

# Directory holding ORCA's OpenMPI libraries (the 'lib' dir of the OpenMPI that
# ORCA was built against). Use the RIGHT version: ORCA 6.1 needs OpenMPI 4.1.x
# and does NOT support 5.x. A dedicated conda env is an easy way to get it:
#     conda create -n orca-mpi -c conda-forge "openmpi=4.1"
# then set library-path to that env's lib directory. The matching 'mpirun' (its
# sibling 'bin' dir) is automatically put on PATH so ORCA launches workers with
# the correct OpenMPI.
#
# macOS note: ORCA does not pass DYLD_* to the MPI processes it spawns, so the
# library dir alone is not enough for the dynamic loader. Symlink the OpenMPI
# libraries onto the default search path once, e.g.:
#     ln -s <orca-mpi lib>/libmpi.40.dylib /usr/local/lib/
# library-path =

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