if found:
if re.search(atom + '1', line):
magline = line
break
if re.search('atomic species magnetization', line):
found = True
mag = magline.split(' ')[-1].split('(')[0].strip(' ')
return mag
for ID in IDS[::-1]:
launch = launchpad.get_fw_dict_by_id(ID)
encoding = launch['launches'][-1]['action']['stored_data']['trajectory']
atoms = encode_to_atoms(encoding)
formula = atoms[-1].get_chemical_formula()
if 'Fe' in formula or 'Mn' in formula or 'Co' in formula or 'Ni' in formula:
if 'Fe' in formula:
atom = 'Fe'
elif 'Mn' in formula:
atom = 'Mn'
elif 'Co' in formula:
atom = 'Co'
elif 'Ni' in formula:
atom = 'Ni'
imag = atoms[-1].get_initial_magnetic_moments()
if imag is not None:
if np.all(np.array(imag) == 0.0):
host = 'suncatls2.slac.stanford.edu'
username, name, password = netrc().authenticators(host)
launchpad = LaunchPad(host=host,
name=name,
username=username,
password=password)
#IDS = sorted(launchpad.get_fw_ids(query={"state": 'COMPLETED'}))
IDS = [i for i in range(29700, 30700)]
rs = 0
for ID in IDS:
print('Processing: {0}'.format(ID))
launch = launchpad.get_fw_by_id(ID)
atoms = encode_to_atoms(launch.spec['_tasks'][0]['args'][0])[0]
if len(atoms) > 10 and len(atoms.constraints[0].get_indices()) < 8:
print(len(atoms))
print(atoms.constraints[0].get_indices())
constraint = FixAtoms(indices=[i for i in range(8)])
atoms.set_constraint(constraint)
rs += 1
print(atoms.constraints[0].get_indices())
atoms._calc = None
encoding = atoms_to_encode(atoms)
print(encoding)
launchpad.update_spec([ID],
spec_document={'_tasks.0.args.0': encoding})
launchpad.rerun_fw(ID)
if os.path.exists('input.traj'):