pymatgen/computedstructureentry format

Aliases

pymatgen/computedstructureentry

Implementation: PyMatgenCSEFormat

Overview

In-memory pymatgen ComputedStructureEntry objects.

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

This write-only labeled adapter creates one entry per frame and places forces and virials in the entry’s data mapping. The optional pymatgen dependency is required.

Quick examples

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

import dpdata

# Load or construct the labeled system to write
labeled_system = dpdata.LabeledSystem("input_file")

# Write labeled data
converted = labeled_system.to("pymatgen/computedstructureentry")

Conversions

Convert from LabeledSystem to this format

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

dpdata.LabeledSystem.to_pymatgen_computedstructureentry(*args, **kwargs)

Convert labeled frames to pymatgen ComputedStructureEntry objects.

Parameters:

**kwargsdict

Additional keyword arguments accepted for API compatibility.

Returns:

list[pymatgen.entries.computed_entries.ComputedStructureEntry]

One computed entry per frame.