for i in ids:
if i > 26470:
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['metal']
print(metal)
if '2' in metal:
a, b, _ = metal.split('2')
elif '3' in metal:
a, b = metal.split('3')
else:
continue
except KeyError:
continue
pol_metal = ['Fe', 'Co', 'Ni', 'Mn']
if a in pol_metal or b in pol_metal:
if atoms.info['spinpol'] == True:
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.update_spec(
[i], spec_document={'_tasks.0.args.0': encoding})
launchpad = LaunchPad(host=host,
name=name,
username=username,
password=password)
db = connect('missing.db')
for i, d in enumerate(db.select()):
#if i != 0:
# continue
slab = d.toatoms()
kvp = d.key_value_pairs
kvp['metal'] = slab.get_chemical_symbols()[0]
param = d.data
slab.info = param
# Encode the atoms
encoding = atoms_to_encode(slab)
# Two steps - write the input structure to an input file, then relax
t0 = PyTask(func='qescripts.fwio.encode_to_atoms', args=[encoding])
t1 = PyTask(func='qescripts.fwespresso.get_potential_energy',
stored_data_varname='trajectory')
# Package the tasks into a firework, the fireworks into a workflow,
# and submit the workflow to the launchpad
firework = Firework([t0, t1], spec={'_priority': 1}, name=search_keys)
workflow = Workflow([firework])
launchpad.add_wf(workflow)
