aiida_vasp.protocols.pmg

Module for using pymatgen.io.vasp.sets based input sets.

This module provides compatibility layer with various pymatgen input sets. Note that materials project’s calculations are done via custodian and some parameters may be changed during the calculation process. The user should check carefully about their compatibility with calculation run through aiida-vasp.

Module Contents

Classes

PymatgenInputAdaptor

Generating inputs using pymatgen.io.vasp.sets.

Functions

pmg_kpoints2kpointsdata

Convert a pymatgen Kpoints object to an AiiDA KpointsData object.

API

class aiida_vasp.protocols.pmg.PymatgenInputAdaptor(set_name: str, incar_overrides: Optional[Dict] = None, verbose: Optional[bool] = None, pmg_kwargs: Optional[Dict] = None)

Generating inputs using pymatgen.io.vasp.sets.

Provides basic compatibility with pymatgen sets for generating VASP input parameters, k-point meshes, and pseudopotential mappings.

Initialization

Instantiate a PymatgenInputSet.

Parameters:

• set_name (str) – Name of the pymatgen input set to use

• overrides (dict or None) – Dictionary of parameter overrides for the input set

• verbose (bool or None) – If True, print additional information during processing

• pmg_kwargs (dict or None) – A dictionary containing additional keyword arguments to pass to the pymatgen input set

Raises:

AssertionError – If set_name is not in KNOWN_SETS

KNOWN_SETS = ('MPRelaxSet', 'MITRelaxSet', 'MPScanRelaxSet', 'MP24RelaxSet', 'MPMetalRelaxSet', 'MPHSERelaxSet', ...

_load_data() → None

Load the pymatgen input set class.

Dynamically imports and stores the pymatgen input set class based on set_name.

Raises:

ImportError – If pymatgen is not installed or cannot be imported

get_incar_dict(structure: aiida.orm.StructureData, raw_python: bool = True) → Union[Dict, aiida.orm.Dict]

Compute the input parameters for a VASP calculation using pymatgen.io.vasp.sets.

Generates INCAR parameters by instantiating the pymatgen input set with the given structure and applying any specified overrides. Removes certain parameters that conflict with aiida-vasp’s input validation.

Parameters:

• structure (orm.StructureData) – Crystal structure for the calculation

• raw_python (bool) – If True, return a Python dict; if False, return orm.Dict

Returns:

Dictionary of INCAR parameters

Return type:

dict or orm.Dict

get_potential_mapping(structure: aiida.orm.StructureData) → Dict[str, str]

Get the pseudopotential mapping used by the input set.

Returns a dictionary mapping element symbols to their corresponding pseudopotential symbols as defined by the pymatgen input set.

Parameters:

structure (orm.StructureData) – Crystal structure for the calculation

Returns:

Dictionary mapping element names to pseudopotential symbols

Return type:

dict

get_potential_family() → str

Get the POTCAR family used by the input set.

Retrieves the pseudopotential functional family from the pymatgen input set configuration. Converts underscore notation to dot notation (e.g., PBE_54 becomes PBE.54) for aiida-vasp compatibility.

Returns:

Name of the POTCAR family

Return type:

str

get_potentials(structure)

Return mapping for each symbol to its POTCAR

get_kpoints(structure: aiida.orm.StructureData) → Optional[aiida.orm.KpointsData]

Return a KpointsData object for the given structure.

Converts the k-point specification from the pymatgen input set to an aiida-vasp compatible KpointsData object. Supports Gamma-centered, Monkhorst-Pack, and automatic k-point generation modes.

Parameters:

structure (orm.StructureData) – Crystal structure for k-point generation

Returns:

K-points data object, or None if no k-points are specified

Return type:

orm.KpointsData or None

get_kpoints_spacing(structure: aiida.orm.StructureData) → Optional[float]

Get the k-point spacing used by the input set.

Extracts the KSPACING parameter from the pymatgen input set and converts it to the format expected by aiida-vasp (dividing by 2π).

Parameters:

structure (orm.StructureData) – Crystal structure for the calculation

Returns:

K-point spacing value or None if not specified

Return type:

float or None

get_inputs(structure: aiida.orm.StructureData, is_workchain=True, overrides=None)

Get the inputs for a given structure and overrides

aiida_vasp.protocols.pmg.pmg_kpoints2kpointsdata(pmg_kpoints, structure: aiida.orm.StructureData) → aiida.orm.KpointsData

Convert a pymatgen Kpoints object to an AiiDA KpointsData object.

Handles conversion between different k-point generation modes: - Gamma-centered grids - Monkhorst-Pack grids (with appropriate shift corrections) - Automatic k-point generation based on spacing

Parameters:

• pmg_kpoints (pymatgen.io.vasp.inputs.Kpoints) – Pymatgen Kpoints object to convert

• structure (orm.StructureData) – AiiDA structure data for setting the unit cell

Returns:

Converted k-points data object

Return type:

orm.KpointsData

Raises:

ValueError – If the k-point style is not supported