vaspparser.vasp.output.Output

class vaspparser.vasp.output.Output

Bases: object

Handles the output from a VASP simulation.

electronic_structure

Gives the electronic structure of the system

electrostatic_potential

Gives the electrostatic/local potential of the system

charge_density

Gives the charge density of the system

__init__()

Methods

__init__()
collect([directory, sorted_indices, es_class])	Collects output from the working directory
to_dict()	Serialize the parsed VASP output into a nested dictionary.

Attributes

structure

Getter for the output structure

collect(directory: str = '/home/docs/checkouts/readthedocs.org/user_builds/vaspparser/checkouts/latest/docs', sorted_indices: ~numpy.ndarray | None = None, es_class=<class 'vaspparser.dft.waves.electronic.ElectronicStructure'>)

Collects output from the working directory

Parameters:

• directory (str) – Path to the directory

• sorted_indices (np.array/None)

property structure

Getter for the output structure

to_dict() → dict

Serialize the parsed VASP output into a nested dictionary.

The returned dictionary contains the following top-level keys (when available):

• "description": human-readable label for this output object

• "generic": positions, forces, cells, energies, and DFT-specific quantities

• "structure": final atomistic structure as a dictionary

• "electrostatic_potential": LOCPOT data (total and optional diff)

• "charge_density": CHGCAR data (total and optional spin diff)

• "electronic_structure": k-points, eigenvalues, occupancies, and DOS data

• "outcar": OUTCAR-specific quantities not available from vasprun.xml

Returns:

Hierarchical dictionary of parsed VASP output

Return type:

dict