[atomic-charges-step]
# How many cores (OpenMP threads, via OMP_NUM_THREADS) the charge-analysis
# programs (e.g. Chargemol) may use. 'available' (the default) uses all the cores
# the job/machine provides; give an integer to cap it. This matters most off a
# queuing system, where the program would otherwise grab every core on the node.
# ncores = available

# Print the per-atom charges to the output for systems with no more than this
# many atoms. The charges are always written to a CSV file regardless. Default 20.
# max_atoms_to_print = 20

# Note: how Chargemol itself is run (the executable, conda environment, etc.) is
# configured in 'atomic_charges.ini', not here -- by default it runs in the
# 'seamm-chargemol' conda environment created by the installer.

# Directory containing the reference atomic densities required by Chargemol for
# DDEC6. Overrides the per-step parameter when set. If left unset and the path
# does not exist, the step uses the copy bundled in the seamm-chargemol conda
# environment (<prefix>/share/chargemol/atomic_densities) automatically.
# atomic-densities-directory = ~/SEAMM/atomic_charges/atomic_densities
