pwtools.crys.Trajectory.get_ase_atoms¶
- Trajectory.get_ase_atoms()[source]¶
Return ASE Atoms object.
Obviously, you must have ASE installed. We use
scaled_positions=self.coords_frac
, so onlyself.cell
must be in [Ang].- Parameters:
**kwds – additional keywords passed to the Atoms() constructor.
See also
Notes
By default, we use
Atoms(...,pbc=False)
to avoid pbc-wrappingatoms.scaled_positions
(we don’t want that for MD structures, for instance). If you need the pbc flag in your Atoms object, then use:>>> # Note that the `pbc` flag is passed to ase.Atoms, so you can use >>> # whatever that accepts, like pbc=[1,1,1] etc. >>> atoms=struct.get_ase_atoms(pbc=True) >>> # or >>> atoms=struct.get_ase_atoms() >>> atoms.set_pbc(True)
but then,
scaled_positions
will be wrapped by ASE and I’m not sure ifatoms.positions
is updated in that case. Please test that – I don’t use ASE much.