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'):
os.remove('input.traj')
print('Total number of resubmitted jobs: {}'.format(rs))
'spinpol': False,
'mixing_beta': 0.2,
'electron_maxstep': 2000}
formula = set(atoms.get_chemical_symbols())
if np.array([a in pol_metal for a in formula]).any():
atoms.set_initial_magnetic_moments([3 if atom.symbol == 'Fe'
else 2 if atom.symbol == 'Co'
else 1 if atom.symbol == 'Ni'
else 3 if atom.symbol == 'Mn'
else 0 for atom in atoms])
atoms.info['calculator_parameters'].update({'spinpol': True,
'mixing_beta': 0.1,
'electron_maxstep': 4000})
print(atoms.info)
atoms._calc = None
encoding = atoms_to_encode(atoms)
print('Submitting job ....')
launchpad.rerun_fw(i)
launchpad.update_spec([i],
spec_document={'_tasks.0.args.0': encoding,
'_tasks.0.func': 'catkit.flow.fwio.encode_to_atoms',
'_tasks.1.args': ['decaf.Espresso'],
'_tasks.1.func':
'catkit.flow.fwase.get_potential_energy'})
if os.path.exists('input.traj'):
os.remove('input.traj')
