Example: PES Exploration, Process Search for alanine with PLAMS¶

from tools.plams_test_utils import validate_energy_landscape

config.log.stdout = 0

alanine = from_smiles("CC(C(=O)O)N")

# Let's run a process search job on Alanine:

engine_sett = Settings()
engine_sett.input.ForceField = Settings()

sett = Settings()
sett.input.ams.Task = "PESExploration"
sett.input.ams.PESExploration.Job = "ProcessSearch"
sett.input.ams.PESExploration.NumExpeditions = 32
sett.input.ams.PESExploration.NumExplorers = 16

job = AMSJob(name='alanine_process_search', molecule=alanine, settings=sett + engine_sett)
results = job.run()
energy_landscape = results.get_energy_landscape()
print(energy_landscape)

# Let's run single point calculations on the found states to verify the
# correctness of the results:

validate_energy_landscape(energy_landscape, engine_sett)