password=password)
ids = launchpad.get_fw_ids(query={'state': 'RUNNING'})
for i in ids:
print('Processing: {0}'.format(i))
launch = launchpad.get_fw_by_id(i)
atoms = encode_to_atoms(launch.spec['_tasks'][0]['args'][0])[0]
try:
metal = launch.name['calc']['metal']
adsorbate = launch.name['calc']['adsorbate']
site = launch.name['calc']['site']
except KeyError:
continue
pol_metal = ['Fe', 'Co', 'Ni', 'Mn']
if metal in pol_metal:
if atoms.info['spinpol'] == True:
launchpad.defuse_fw(i)
atoms.set_initial_magnetic_moments(
[2.0 if atom.symbol in pol_metal else 0 for atom in atoms])
atoms._calc = None
encoding = atoms_to_encode(atoms)
launchpad.reignite_fw(i)
launchpad.update_spec([i],
spec_document={'_tasks.0.args.0': encoding})
