# mepd input profile for the searches: GSM with 20 nodes (geodesic initial path of
# 20 images), at most 80 optimization iterations, early stop off, the patched
# molecularGSM on one thread, and one g-xTB process per search.
engine_name = "gxtb"
program = "xtb"
write_qcio = false
print_stdout = false
path_min_method = "GSM"

[path_min_inputs]
executable = "gsm"  # on PATH: the patched molecularGSM (jandestrada/molecularGSM, branch mepd, b21a100)
nnodes = 20
node_threads = 1
max_opt_iters = 80
early_stop_on_minima = false

[chain_inputs]
node_rms_thre = 1.0
node_ene_thre = 1.0

[gi_inputs]
nimages = 20

[atom_mapping_inputs]
n_candidates = 200

[gxtb_engine_kwds]
executable = "gxtb-xtb"
n_parallel = 1