core.components.calculate.recipes.utils

core.components.calculate.recipes.utils#

Copyright (c) Meta Platforms, Inc. and affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Functions#

get_property_from_atoms(...)

Retrieve a property from an Atoms object, either from its properties or info dictionary.

normalize_property(property_value, atoms, normalize_by)

Normalize a property value by either the number of atoms or another property.

get_property_dict_from_atoms(→ dict[str, ...)

Get a sequence of properties from an atoms object and return a dict.

Module Contents#

core.components.calculate.recipes.utils.get_property_from_atoms(atoms: ase.Atoms, property_name: str) → int | float | numpy.typing.ArrayLike#

Retrieve a property from an Atoms object, either from its properties or info dictionary.

Parameters:

  • atoms – The ASE Atoms object to extract properties from

  • property_name – Name of the property to retrieve

Returns:

The property value as an integer, float, or array-like object

Raises:

ValueError – If the property is not found in either the properties or info dictionary

core.components.calculate.recipes.utils.normalize_property(property_value: float | numpy.typing.ArrayLike, atoms: ase.Atoms, normalize_by: str)#

Normalize a property value by either the number of atoms or another property.

Parameters:

  • property_value – The property value to normalize

  • atoms – The ASE Atoms object containing the normalization information

  • normalize_by – Normalization method, either “natoms” to divide by number of atoms or a property name to divide by that property’s value

Returns: The normalized property value

core.components.calculate.recipes.utils.get_property_dict_from_atoms(properties: collections.abc.Sequence[str], atoms: ase.Atoms, normalize_by: dict[str, str] | None = None) → dict[str, float | numpy.typing.ArrayLike]#

Get a sequence of properties from an atoms object and return a dict.

Parameters:

  • properties – Sequence of property names to retrieve from the atoms object

  • atoms – The ASE Atoms object to extract properties from

  • normalize_by – Dictionary mapping property names to normalization methods

Returns:

Dictionary containing the requested properties as keys and

normalized properties if specified in normalize_by

Contents