chemparseplot.units

Unit registry and quantity helpers via pint.

Added in version 0.0.2.

Pint is imported on first access so a bare package import stays light. Energy presentation units (eV, kcal/mol, kJ/mol) are defined on a small chemical-energy dimension so conversions used by plot/parse helpers go through Quantity.to instead of ad-hoc floats.

Module Contents

Functions

normalize_energy_unit	Map aliases to a canonical energy presentation unit name.
_ensure_registry
__getattr__
as_energy_quantity	Wrap values as a pint Quantity in a chemical-energy presentation unit.
energy_quantity	Alias of :func:as_energy_quantity.
convert_energy_magnitude	Convert energy magnitudes between presentation units via pint.

Data

__all__
ENERGY_UNITS
_ENERGY_PINT_NAME
_ENERGY_TO_EV
_ureg
_Q

API

chemparseplot.units.__all__

[‘ENERGY_UNITS’, ‘Q_’, ‘as_energy_quantity’, ‘convert_energy_magnitude’, ‘energy_quantity’, ‘normali…

chemparseplot.units.ENERGY_UNITS

(‘eV’, ‘kcal/mol’, ‘kJ/mol’)

chemparseplot.units._ENERGY_PINT_NAME

None

chemparseplot.units._ENERGY_TO_EV

None

chemparseplot.units._ureg

None

chemparseplot.units._Q

None

chemparseplot.units.normalize_energy_unit(unit: str) → str

Map aliases to a canonical energy presentation unit name.

chemparseplot.units._ensure_registry()

chemparseplot.units.__getattr__(name: str) → Any

chemparseplot.units.as_energy_quantity(values: Any, unit: str = 'eV')

Wrap values as a pint Quantity in a chemical-energy presentation unit.

chemparseplot.units.energy_quantity(values: Any, unit: str = 'eV')

Alias of :func:as_energy_quantity.

chemparseplot.units.convert_energy_magnitude(values: Any, unit: str, *, source_unit: str = 'eV') → numpy.ndarray

Convert energy magnitudes between presentation units via pint.