def evaluate(self, structure, gtol=None):
if gtol is None:
gtol = self.target_forces
positions, forces, energy = lj_compact_evaluate(structure, gtol, self.minimal_density)
structure.set_positions(positions)
structure.relocate_to_cm()
if structure.natom > 2:
structure.align_inertia_momenta()
sorted_indices = structure.sort_sites()
forces = forces[sorted_indices]
pg = get_point_group(structure, executable='symmol')
properties = {'forces': generic_serializer(forces), 'energy': energy, 'point_group': pg}
return structure, properties
def evaluate(self, entry_id, gtol=None):
if gtol is None:
gtol = self.target_forces
print('Evaluating %s target density= %7.3F' % (entry_id, self.minimal_density))
structure = self.get_structure(entry_id)
positions, forces, energy = lj_compact_evaluate(structure, gtol, self.minimal_density)
structure.set_positions(positions)
structure.relocate_to_cm()
if structure.natom > 2:
structure.align_inertia_momenta()
sorted_indices = structure.sort_sites()
forces = forces[sorted_indices]
properties = {'forces': generic_serializer(forces), 'energy': energy}
return structure, properties, energy
def evaluate(self, entry_id, gtol=None):
if gtol is None:
gtol = self.target_forces
print('Evaluating %s target density= %7.3F' %
(entry_id, self.minimal_density))
structure = self.get_structure(entry_id)
positions, forces, energy = lj_compact_evaluate(
structure, gtol, self.minimal_density)
structure.set_positions(positions)
structure.relocate_to_cm()
if structure.natom > 2:
structure.align_inertia_momenta()
sorted_indices = structure.sort_sites()
forces = forces[sorted_indices]
properties = {'forces': generic_serializer(forces), 'energy': energy}
return structure, properties, energy
def evaluate(self, structure, gtol=None):
if gtol is None:
gtol = self.target_forces
positions, forces, energy = lj_compact_evaluate(
structure, gtol, self.minimal_density)
structure.set_positions(positions)
structure.relocate_to_cm()
if structure.natom > 2:
structure.align_inertia_momenta()
sorted_indices = structure.sort_sites()
forces = forces[sorted_indices]
pg = get_point_group(structure, executable='symmol')
properties = {
'forces': generic_serializer(forces),
'energy': energy,
'point_group': pg
}
return structure, properties