autojob.calculation.vasp package

VASP-specific Task details.

autojob.calculation.vasp.load_calculation_outputs(dir_name: str | Path) → dict[str, Any]

Load VASP calculation outputs from a directory.

Parameters:

dir_name – The directory from which to load VASP outputs.

Returns:

A dictionary with, at minimum, the required keys to initialize a autojob.calculation.calculation.Calculation but also with same keys as an instance of emmet.core.tasks.OutputDoc.

Submodules

autojob.calculation.vasp.defaults module

VASP calculation defaults.

autojob.calculation.vasp.vasp module

VASP calculation output utilities.

This module provides the load_calculation_outputs() and get_output_atoms() functions for retrieving calculation outputs and output atoms from the directory of a VASP calculation.

Example

from pathlib import Path from autojob.calculation.vasp import vasp

outputs = vasp.load_calculation_outputs(Path.cwd()) atoms = vasp.get_output_atoms(Path.cwd())

class autojob.calculation.vasp.vasp.VaspParameters

Bases: TypedDict

VASP calculator parameters.

autojob.calculation.vasp.vasp.get_output_atoms(dir_name: str | Path, alt_filename_index: int | None = None, input_atoms: Atoms | None = None) → Atoms

Retrieve an Atoms object representing the output structure.

This function also copies tags and constraints from the input structure in the case that the output structure must be read from a non-ASE file (e.g., vasprun.xml).

Parameters:

• dir_name – The directory from which to retrieve the output structure.

• alt_filename_index – An integer pointing to which alternative structure file should be used. This number will be used to index ALTERNATE_OUTPUT_STRUCTURES.

• input_atoms – An Atoms object representing the corresponding input structure.

Returns:

An Atoms object representing the output structure.

autojob.calculation.vasp.vasp.load_calculation_outputs(dir_name: str | Path) → dict[str, Any]

Load VASP calculation outputs from a directory.

Parameters:

dir_name – The directory from which to load VASP outputs.

Returns:

A dictionary with, at minimum, the required keys to initialize a autojob.calculation.calculation.Calculation but also with same keys as an instance of emmet.core.tasks.OutputDoc.