def write_input(self, atoms, properties=None, system_changes=None):
if not (np.all(atoms.pbc) or not np.any(atoms.pbc)):
raise RuntimeError('PBC must be all true or all false')
self.clean() # Remove files from old run
self.internal_transformation = False
self.ase_positions = atoms.positions.copy()
self.ase_cell = atoms.cell.copy()
FileIOCalculator.write_input(self, atoms, properties, system_changes)
if np.all(atoms.pbc):
write_dmol_incoor(self.label + '.incoor', atoms)
elif not np.any(atoms.pbc):
write_dmol_car(self.label + '.car', atoms)
self.write_input_file()
self.parameters.write(self.label + '.parameters.ase')
def write_input(self, atoms, properties=None, system_changes=None):
if not (np.all(atoms.pbc) or not np.any(atoms.pbc)):
raise RuntimeError('PBC must be all true or all false')
self.clean() # Remove files from old run
self.internal_transformation = False
self.ase_positions = atoms.positions.copy()
self.ase_cell = atoms.cell.copy()
FileIOCalculator.write_input(self, atoms, properties, system_changes)
if np.all(atoms.pbc):
write_dmol_incoor(self.label + '.incoor', atoms)
elif not np.any(atoms.pbc):
write_dmol_car(self.label + '.car', atoms)
self.write_input_file()
self.parameters.write(self.label + '.parameters.ase')