moyopy.interface

moyopy.interface#

Classes#

MoyoAdapter

MoyoNonCollinearMagneticAdapter

Functions#

_species_from_numbers(→ list[pymatgen.core.Composition])

_get_unique_species_and_mapping(...)

Module Contents#

class moyopy.interface.MoyoAdapter[source]#
static get_structure(cell: moyopy.Cell, *, unique_species_mapping: dict[int, pymatgen.core.Composition] | None = None) → pymatgen.core.Structure[source]#

Convert a Moyo Cell to a pymatgen Structure.

If the Cell was created from a disordered Structure, the unique_species_mapping should be provided to reconstruct the original species.

Parameters:

  • cell (moyopy.Cell) – The Moyo Cell to convert.

  • unique_species_mapping (dict[int, Composition] | None) – A mapping from integer indices used in the Moyo Cell to the original pymatgen SpeciesLike objects. If None, assumes the Cell was created from an ordered Structure.

Returns:

structure – The converted pymatgen Structure object.

Return type:

Structure

static get_atoms(cell: moyopy.Cell) → ase.Atoms[source]#
static from_structure(structure: pymatgen.core.Structure) → moyopy.Cell[source]#

Convert a pymatgen Structure to a Moyo Cell.

static from_disordered_structure(structure: pymatgen.core.Structure) → tuple[moyopy.Cell, dict[int, pymatgen.core.Composition]][source]#

Convert a disordered pymatgen Structure to a Moyo Cell.

Parameters:

structure (Structure) – A pymatgen Structure object, which may contain disordered sites.

Returns:

  • cell (moyopy.Cell) – The converted Moyo Cell object.

  • unique_species_mapping (dict[int, Composition]) – A mapping from integer indices used in the Moyo Cell to the original pymatgen SpeciesLike objects.

static from_atoms(atoms: ase.Atoms) → moyopy.Cell[source]#
static from_py_obj(struct: pymatgen.core.Structure | ase.Atoms | pymatgen.io.ase.MSONAtoms) → moyopy.Cell[source]#

Convert a Python atomic structure object to a Moyo Cell.

Parameters:

struct – Currently supports pymatgen Structure, ASE Atoms, and MSONAtoms

Returns:

The converted Moyo cell

Return type:

moyopy.Cell

class moyopy.interface.MoyoNonCollinearMagneticAdapter[source]#
static get_structure(magnetic_cell: moyopy.NonCollinearMagneticCell, *, unique_species_mapping: dict[int, pymatgen.core.Composition] | None = None) → pymatgen.core.Structure[source]#

Convert a Moyo NonCollinearMagneticCell to a pymatgen Structure.

If the NonCollinearMagneticCell was created from a disordered Structure, the unique_species_mapping should be provided to reconstruct the original species.

Parameters:

  • magnetic_cell (moyopy.NonCollinearMagneticCell) – The Moyo NonCollinearMagneticCell to convert.

  • unique_species_mapping (dict[int, Composition] | None) – A mapping from integer indices used in the Moyo NonCollinearMagneticCell to the original pymatgen SpeciesLike objects. If None, assumes the NonCollinearMagneticCell was created from an ordered Structure.

Returns:

structure – The converted pymatgen Structure object with magnetic moments in site_properties[‘magmom’].

Return type:

Structure

static from_structure(structure: pymatgen.core.Structure) → moyopy.NonCollinearMagneticCell[source]#

Convert a pymatgen Structure with non-collinear magnetic moments to a Moyo NonCollinearMagneticCell.

static from_disordered_structure(structure: pymatgen.core.Structure) → tuple[moyopy.NonCollinearMagneticCell, dict[int, pymatgen.core.Composition]][source]#

Convert a disordered pymatgen Structure with non-collinear magnetic moments to a Moyo NonCollinearMagneticCell.

Parameters:

structure (Structure) – A pymatgen Structure object, which may contain disordered sites. Must have non-collinear magnetic moments in site_properties[‘magmom’].

Returns:

  • magnetic_cell (moyopy.NonCollinearMagneticCell) – The converted Moyo NonCollinearMagneticCell object.

  • unique_species_mapping (dict[int, Composition]) – A mapping from integer indices used in the Moyo NonCollinearMagneticCell to the original pymatgen SpeciesLike objects.

moyopy.interface._species_from_numbers(numbers: list[int], unique_species_mapping: dict[int, pymatgen.core.Composition] | None = None) → list[pymatgen.core.Composition][source]#
moyopy.interface._get_unique_species_and_mapping(structure: pymatgen.core.Structure) → tuple[dict[pymatgen.core.Composition, int], dict[int, pymatgen.core.Composition]][source]#
Contents