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"])

To add a custom properties on an already initialised StructureBuilder, you can directly define structure.properties.custom or use the set_custom method. In the latter case, if structure.properties.custom is already defined, it will be updated with the new values provided in the set_custom method, but other keys will not be removed.

To delete a set of defined custom properties, use the remove_custom method, passing as input a list of keys (strings). To remove the entire custom dictionary, you can call the same method without specifying any input parameter.