pyiron_base.utils.units.PyironUnitRegistry

pyiron_base.utils.units.PyironUnitRegistry#

class pyiron_base.utils.units.PyironUnitRegistry[source]#

Bases: object

Module to record units for physical quantities within pyiron. This module is used for defining the units for different pyiron submodules.

Usage:

>>> import pint
>>> from pyiron_base.utils.units import PyironUnitRegistry
>>> pint_registry = pint.UnitRegistry()

After instantiating, the pint units for different physical quantities can be registered as follows

>>> base_registry = PyironUnitRegistry()
>>> base_registry.add_quantity(quantity="energy", unit=pint_registry.eV, data_type=float)

Labels corresponding to a particular physical quantity can also be registered

>>> base_registry.add_labels(labels=["energy_tot", "energy_pot"], quantity="energy")

For more information on working with pint, see: https://pint.readthedocs.io/en/0.10.1/tutorial.html

__init__()[source]#
self.quantity_dict#
self.unit_dict#
self.dtype_dict#

Methods

__init__()

self.quantity_dict#

add_labels(labels, quantity)

Maps quantities with different labels to quantities already defined in the registry

add_quantity(quantity, unit[, data_type])

Add a quantity to a registry

get_dtype(quantity)

Returns the data type in which the quantity will be stored

Attributes

dtype_dict

A dictionary of the names of the different physical quantities to the corresponding datatype in which they are to be stored

quantity_dict

A dictionary of the different labels stored and the physical quantity they correspond to

unit_dict

A dictionary of the different physical quantities and the corresponding pint unit
add_labels(labels: list | ndarray, quantity: str) → None[source]#

Maps quantities with different labels to quantities already defined in the registry

Parameters:

  • labels (list/ndarray) – List of labels

  • quantity (str) – Physical quantity associated with the labels

Raises:

KeyError – If quantity is not yet added with :method:`.add_quantity()`

Note: quantity should already be a key of unit_dict

add_quantity(quantity: str, unit: ~pint.registry.Unit | ~pint.registry.Quantity, data_type: type = <class 'float'>) → None[source]#

Add a quantity to a registry

Parameters:

  • quantity (str) – The physical quantity

  • unit (pint.unit.Unit/pint.quantity.Quantity) – pint unit or quantity

  • data_type (type) – Data type in which the quantity has to be stored

property dtype_dict: dict#

A dictionary of the names of the different physical quantities to the corresponding datatype in which they are to be stored

Returns:

dict

get_dtype(quantity: str) → type[source]#

Returns the data type in which the quantity will be stored

Parameters:

quantity (str) – The quantity

Returns:

Corresponding data type

Return type:

type

Raises:

KeyError – If quantity is not yet added with :method:`.add_quantity()` or :method:`.add_labels()`

property quantity_dict: dict#

A dictionary of the different labels stored and the physical quantity they correspond to

Returns:

dict

property unit_dict: dict#

A dictionary of the different physical quantities and the corresponding pint unit

Returns:

dict

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