aiida_vasp.inputset.pmgset

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

Module Contents

Classes

PymatgenInputSet

Input set using pymatgen.io.vasp.sets.

Functions

pmg_kpoints2kpointsdata

Convert a pymatgen Kpoints object to an AiiDA KpointsData object.

API

class aiida_vasp.inputset.pmgset.PymatgenInputSet(set_name: str, overrides: Optional[Dict] = None, verbose: Optional[bool] = None, pmg_kwargs: Optional[Dict] = None)

Bases: aiida_vasp.inputset.base.InputSet

Input set 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) – 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_input_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_pp_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_potcar_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_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

aiida_vasp.inputset.pmgset.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