import re import os from ase.constraints import FixAtoms host = 'suncatls2.slac.stanford.edu' username, name, password = netrc().authenticators(host) launchpad = LaunchPad(host=host, name=name, username=username, password=password) IDS = np.arange(51775, 52111) 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] param = atoms.info['calculator_parameters'] atoms.info = param atoms._calc = None encoding = atoms_to_encode(atoms) launchpad.update_spec([i], spec_document={'_tasks.0.args.0': encoding}) ''' launchpad.delete_wf(i) if os.path.exists('input.traj'): os.remove('input.traj')