def dict2atoms(row):
from quippy.elasticity import stress_matrix
at = row.toatoms(add_additional_information=True)
f = None
try:
f = at.get_forces()
except RuntimeError:
pass
e = None
try:
e = at.get_potential_energy()
except RuntimeError:
pass
v = None
try:
v = -stress_matrix(at.get_stress()) * at.get_volume()
except RuntimeError:
pass
at = Atoms(at) # convert to quippy Atoms
if f is not None:
at.add_property('force', f.T)
if e is not None:
at.params['energy'] = e
if v is not None:
at.params['virial'] = v
if 'key_value_pairs' in atoms.params:
atoms.params.update(atoms.params['key_value_pairs'])
del atoms.params['key_value_pairs']
if 'data' in atoms.params:
for (key, value) in atoms.params['data'].items():
key = str(key) # avoid unicode strings
value = np.array(value)
if value.dtype.kind == 'U':
value = value.astype(str)
if value.dtype.kind != 'S':
value = value.T
try:
at.add_property(key, value)
except (TypeError, RuntimeError):
at.params[key] = value
return at
def ASEReader(source, format=None):
"""
Helper routine to load from ASE trajectories
"""
from ase.io import read
from ase.atoms import Atoms as AseAtoms
from quippy.elasticity import stress_matrix
format_converter = {
'POSCAR': 'vasp',
'CONTCAR': 'vasp',
'OUTCAR': 'vasp-out',
'vasprun.xml': 'vasp-xml'
}
format = format_converter.get(format, format)
images = read(source, index=slice(None, None, None), format=format)
if isinstance(images, AseAtoms):
images = [images]
for at in images:
f = None
try:
f = at.get_forces()
except RuntimeError:
pass
e = None
try:
e = at.get_potential_energy(force_consistent=True)
except RuntimeError:
pass
v = None
try:
v = -stress_matrix(at.get_stress()) * at.get_volume()
except RuntimeError:
pass
at = Atoms(at) # convert to quippy Atoms
if f is not None:
at.add_property('force', f.T)
if e is not None:
at.params['energy'] = e
if v is not None:
at.params['virial'] = v
yield at
def callback(at):
at.set_calculator(calculator)
if at.calc_energy:
at.params['energy'] = at.get_potential_energy()
if at.calc_local_e:
at.add_property('local_e', 0.0, overwrite=True)
at.local_e[:] = at.get_potential_energies()
if at.calc_force:
at.add_property('force', 0.0, n_cols=3, overwrite=True)
at.force[:] = at.get_forces().T
if at.calc_virial:
stress = at.get_stress()
virial = fzeros((3, 3))
virial[:, :] = stress_matrix(-stress * at.get_volume())
at.params['virial'] = virial
if at.calc_local_virial:
stresses = at.get_stresses()
at.add_property('local_virial', 0.0, n_cols=9, overwrite=True)
lv = at.local_virial.view(np.ndarray)
vol_per_atom = at.get_volume() / len(at)
lv[...] = -stresses.T.reshape((len(at), 9)) * vol_per_atom
def ASEReader(source):
"""
Helper routine to load from ASE trajectories
"""
from ase.io import read
from ase.atoms import Atoms as AseAtoms
from quippy.elasticity import stress_matrix
images = read(source, index=slice(None, None, None))
if isinstance(images, AseAtoms):
images = [images]
for at in images:
f = None
try:
f = at.get_forces()
except RuntimeError:
pass
e = None
try:
e = at.get_potential_energy()
except RuntimeError:
pass
v = None
try:
v = -stress_matrix(at.get_stress()) * at.get_volume()
except RuntimeError:
pass
at = Atoms(at) # convert to quippy Atoms
if f is not None:
at.add_property('force', f.T)
if e is not None:
at.params['energy'] = e
if v is not None:
at.params['virial'] = v
yield at
