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})