TrajectoryObserver

class atomate2.forcefields.utils.TrajectoryObserver(atoms, store_md_outputs=False)

Bases: object

Trajectory observer.

This is a hook in the relaxation process that saves the intermediate structures.

Parameters:

• atoms (Atoms)

• store_md_outputs (bool)

compute_energy()

Calculate the energy, here we just use the potential energy.

Return type:

energy (float)

save(filename, fmt='ase')

Save the trajectory file using monty.serialization.

Parameters:

• (str) (filename)

• filename (str | PathLike | None)

• fmt (Literal['pmg', 'ase'])

Return type:

None

to_ase_trajectory(filename='atoms.traj')

Convert to an ASE .Trajectory.

Parameters:

filename (str | None) – Name of the file to write the ASE trajectory to. If None, no file is written.

Return type:

TrajectoryReader

to_pymatgen_trajectory(filename='trajectory.json.gz')

Convert the trajectory to a pymatgen .Trajectory object.

Parameters:

filename (str or None) – Name of the file to write the pymatgen trajectory to. If None, no file is written.

Return type:

Trajectory

as_dict()

Make JSONable dict representation of the Trajectory.

Return type:

dict