pymatgen/structure format

pymatgen/structure format#

Aliases#

pymatgen/structure

Implementation: PyMatgenStructureFormat

Overview#

In-memory pymatgen Structure objects for periodic systems.

pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis.

This adapter converts without writing a file and requires the optional pymatgen dependency. Writing a multi-frame System returns one Structure object per frame.

Quick examples#

The examples use the preferred alias pymatgen/structure; any alias listed above is equivalent.

import dpdata

from pymatgen.core import Lattice, Structure

structure = Structure(
    Lattice.cubic(1.0), ["H"], [[0.0, 0.0, 0.0]]
)

# Geometry-only data
system = dpdata.System(structure, fmt="pymatgen/structure")

# Write geometry-only data
converted = system.to("pymatgen/structure")

Conversions#

Convert from this format to System#

dpdata.System(structure, fmt: Literal['pymatgen/structure'] = None, **kwargs) → dpdata.system.System
dpdata.System.from_pymatgen_structure(structure, **kwargs) → dpdata.system.System

Convert pymatgen.core.Structure to System.

Parameters:
structurepymatgen.core.Structure

a Pymatgen Structure, containing a structure

**kwargsdict

other parameters

Returns:
System

converted system

Convert from System to this format#

dpdata.System.to(fmt: Literal['pymatgen/structure'], **kwargs)
dpdata.System.to_pymatgen_structure(**kwargs)

Convert System frames to pymatgen Structure objects.

Parameters:
**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:
list[pymatgen.core.Structure]

One structure per frame.

Convert from LabeledSystem to this format#

dpdata.LabeledSystem.to(fmt: Literal['pymatgen/structure'], **kwargs)
dpdata.LabeledSystem.to_pymatgen_structure(**kwargs)

Convert System frames to pymatgen Structure objects.

Parameters:
**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:
list[pymatgen.core.Structure]

One structure per frame.