Adding Custom Properties

This guide explains how to define custom properties in a StructureData or StructureBuilder instance.

Note

Custom properties in the custom dict won’t have:

• Automatic validation

• Dedicated getter/setter methods

• Integration with kinds or compression

Use them for plugin-specific experimental properties that doesn’t need full integration.

For properties that don’t fit the standard patterns, use the custom dictionary:

structure_dict = {
    "pbc": [True, True, True],
    "cell": [[3.0, 0, 0], [0, 3.0, 0], [0, 0, 3.0]],
    "sites": [...],
    "custom": {
        "my_special_property": "some_value",
        "another_custom_field": [1, 2, 3],
    }
}

structure = StructureData(**structure_dict)
print(structure.properties.custom["my_special_property"])