pymatgen.io.exciting package — pymatgen 2025.1.24 documentation

# pymatgen.io.exciting package

This package contains classes to parse input files from the exciting code package.

## Submodules

## pymatgen.io.exciting.inputs module

Classes for reading/manipulating/writing exciting input files.

class ExcitingInput(structure: Structure, title: str | None = None, lockxyz: ArrayLike | None = None)

  Bases: `MSONable`

  Object for representing the data stored in the structure part of the exciting input.

  structure

    Associated Structure.

    Type:

      Structure

  title

    Optional title string.

    Type:

      str

  lockxyz

    Lockxyz attribute for each site if available.

    Type:

      Nx3 NDArray of booleans

  Parameters:

    - structure (Structure) – Structure object.

    - title (str) – Optional title for exciting input. Defaults to unit cell formula of structure. Defaults to None.

    - lockxyz (Nx3 array) – bool values for selective dynamics, where N is number of sites. Defaults to None.

  bohr2ang: ClassVar[float] = 0.5291692998219677
  classmethod from_file(filename: PathLike) → Self
    Parameters:

      filename – Filename.

    Returns:

      ExcitingInput

  classmethod from_str(data: str) → Self

    Reads the exciting input from a string.

  property lockxyz: NDArray

    Selective dynamics site properties.

  write_etree(celltype: Literal['unchanged', 'conventional', 'primitive'], cartesian: bool = False, bandstr: bool = False, symprec: float = 0.4, angle_tolerance: float = 5, **kwargs) → ET.Element

    Convert the exciting input parameters to an XML Element object.

    Parameters:

      - celltype (str) – Choice of unit cell. Can be either the unit cell from self.structure (“unchanged”), the conventional cell (“conventional”), or the primitive unit cell (“primitive”).

      - cartesian (bool) – Whether the atomic positions are provided in Cartesian or unit-cell coordinates. Default is False.

      - bandstr (bool) – Whether the bandstructure path along the HighSymmKpath is included in the input file. Only supported if the celltype is set to “primitive”. Default is False.

      - symprec (float) – Tolerance for the symmetry finding. Default is 0.4.

      - angle_tolerance (float) – Angle tolerance for the symmetry finding. Default is 5.

      - **kwargs – Additional parameters for the input file.

    Returns:

      ET.Element containing the input XML structure

  write_file(celltype: Literal['unchanged', 'conventional', 'primitive'], filename: PathLike, cartesian: bool = False, bandstr: bool = False, symprec: float = 0.4, angle_tolerance: float = 5, **kwargs) → None

    Write exciting input file.

    Parameters:

      - celltype (str) – Choice of unit cell. Can be either the unit cell from self.structure (“unchanged”), the conventional cell (“conventional”), or the primitive unit cell (“primitive”).

      - filename (PathLike) – Filename for exciting input.

      - cartesian (bool) – Whether the atomic positions are provided in Cartesian or unit-cell coordinates. Default is False.

      - bandstr (bool) – Whether the bandstructure path along the HighSymmKpath is included in the input file. Only supported if the celltype is set to “primitive”. Default is False.

      - symprec (float) – Tolerance for the symmetry finding. Default is 0.4.

      - angle_tolerance (float) – Angle tolerance for the symmetry finding. Default is 5.

      - **kwargs – Additional parameters for the input file.

  write_string(celltype: Literal['unchanged', 'conventional', 'primitive'], cartesian: bool = False, bandstr: bool = False, symprec: float = 0.4, angle_tolerance: float = 5, **kwargs) → str

    Convert exciting input to a string.

    Parameters:

      - celltype (str) – Choice of unit cell. Can be either the unit cell from self.structure (“unchanged”), the conventional cell (“conventional”), or the primitive unit cell (“primitive”).

      - cartesian (bool) – Whether the atomic positions are provided in Cartesian or unit-cell coordinates. Default is False.

      - bandstr (bool) – Whether the bandstructure path along the HighSymmKpath is included in the input file. Only supported if the celltype is set to “primitive”. Default is False.

      - symprec (float) – Tolerance for the symmetry finding. Default is 0.4.

      - angle_tolerance (float) – Angle tolerance for the symmetry finding. Default is 5.

      - **kwargs – Additional parameters for the input file.

    Returns:

      str