Units¶
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class
Units¶ A utility class containing methods for units conversions.
Simple example usage:
from scm.libbase import Units energies_in_hartree = [1,2,3] energies_in_ev = Units.convert("Hartree", "eV", energies_in_hartree) pressure_in_atm = 1.0 pressure_in_kpascal = pressure_in_atm * Units.get_factor('atm', 'kPascal')
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classmethod
convert(from_unit: str, to_unit: str, value: int) → float¶ -
classmethod
convert(from_unit: str, to_unit: str, value: float) → float -
classmethod
convert(from_unit: str, to_unit: str, value: numpy.number) → numpy.number -
classmethod
convert(from_unit: str, to_unit: str, value: List[int]) → List[float] -
classmethod
convert(from_unit: str, to_unit: str, value: List[float]) → List[float] -
classmethod
convert(from_unit: str, to_unit: str, value: List[numpy.number]) → List[numpy.number] -
classmethod
convert(from_unit: str, to_unit: str, value: List[Any]) → List[Any] -
classmethod
convert(from_unit: str, to_unit: str, value: Tuple[int, …]) → Tuple[float, …] -
classmethod
convert(from_unit: str, to_unit: str, value: Tuple[float, …]) → Tuple[float, …] -
classmethod
convert(from_unit: str, to_unit: str, value: Tuple[numpy.number, …]) → Tuple[numpy.number, …] -
classmethod
convert(from_unit: str, to_unit: str, value: Tuple[Any, …]) → Tuple[Any, …] -
classmethod
convert(from_unit: str, to_unit: str, value: numpy.ndarray[Any, numpy.dtype[ScalarType]]) → numpy.ndarray[Any, numpy.dtype[ScalarType]] Converts a value from one unit to another.
- Parameters:
from_unit (str): The unit of the input value. Must be a recognized unit.
to_unit (str): The unit to convert the value to. Must be a recognized unit.
value: The value to convert.
- Returns:
The value converted to the target unit. The type of the returned value will match the type of the input value.
- Raises:
UnitsError: If either from_unit or to_unit are not supported or if you are trying to perform a conversion between incompatible units.
Examples:
>>> from scm.libbase import Units >>> Units.convert("m", "km", 1000) 1.0 >>> Units.convert("km", "m", [1,2,3]) [1000.0, 2000.0, 3000.0]
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classmethod
get_factor(from_unit: str, to_unit: str) → float¶ Returns the conversion factor between two units.
- Parameters:
from_unit (str): The unit you want to convert from. Must be a recognized unit.
to_unit (str): The unit you want to convert to. Must be a recognized unit.
- Returns:
float: The conversion factor for converting from_unit to to_unit.
- Raises:
UnitsError: If either from_unit or to_unit is not supported or if you are trying to perform a conversion between incompatible units..
Examples:
>>> from scm.libbase import Units >>> Units.get_factor("m", "km") 0.001
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classmethod
get_quantities() → List[str]¶ Returns all defined quantities. Quantities are things like ‘LENGTH’, ‘ENERGY’ or ‘MASS’.
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classmethod
get_unit(alt: str) → str¶ Returns the unit for the given alternative representation.
Will throw on ambiguous result if there is no exact match.
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classmethod
get_units(quantity: str) → List[str]¶ Returns all units associated with a quantity. This will be in a nice unicode format.
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classmethod
units_summary_string() → str¶ Returns a string containing a nicely formatted table of all the units available.
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classmethod
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class
UnitsError¶ Error thrown for unrecognized units or illegal conversions.
List of available units¶
To see the list available units, you can use the units_summary_string().
Here is the output of print(Units.units_summary_string()):
======================
Quantity: ACCELERATION
======================
unit name label
-----------------------------------
angstrom/fs2 Å/fs²
===============
Quantity: ANGLE
===============
unit name label
-----------------------------------
degree °
rad rad
grad grad
turn tr
=================
Quantity: CURRENT
=================
unit name label
-----------------------------------
ehartree/hbar 𝑒Ha/ℏ
ampere A
mampere mA
uampere μA
=================
Quantity: DENSITY
=================
unit name label
-----------------------------------
dalton/bohr3 Da/Bohr³
kg/m3 kg/m³
g/cm3 g/cm³
kgl kg/L
================
Quantity: DIPOLE
================
unit name label
-----------------------------------
ebohr 𝑒Bohr
coulombmeter Cm
debye D
=======================
Quantity: ELECTRICFIELD
=======================
unit name label
-----------------------------------
hartree/ebohr Ha/𝑒Bohr
volt/angstrom V/Å
volt/meter V/m
===========================
Quantity: ELECTRICPOTENTIAL
===========================
unit name label
-----------------------------------
volt V
================
Quantity: ENERGY
================
unit name label
-----------------------------------
hartree Ha
rydberg Ry
joule J
kjoule kJ
ev eV
kcalmol kcal/mol
kjmol kJ/mol
cm-1 cm⁻¹
mhz MHz
thz THz
================
Quantity: FORCES
================
unit name label
-----------------------------------
hartree/angstrom Ha/Å
hartree/meter Ha/m
hartree/bohr Ha/Bohr
rydberg/angstrom Ry/Å
rydberg/meter Ry/m
rydberg/bohr Ry/Bohr
joule/angstrom J/Å
joule/m N
joule/bohr J/Bohr
kjoule/angstrom kJ/Å
kjoule/meter kJ/m
kjoule/bohr kJ/Bohr
ev/angstrom eV/Å
ev/meter eV/m
ev/bohr eV/Bohr
kcalmol/angstrom kcal/mol/Å
kcalmol/meter kcal/mol/m
kcalmol/bohr kcal/mol/Bohr
kjmol/angstrom kJ/mol/Å
kjmol/meter kJ/mol/m
kjmol/bohr kJ/mol/Bohr
cm-1/angstrom cm⁻¹/Å
cm-1/meter cm⁻¹/m
cm-1/bohr cm⁻¹/Bohr
mhz/angstrom MHz/Å
mhz/meter MHz/m
mhz/bohr MHz/Bohr
thz/angstrom THz/Å
thz/meter THz/m
thz/bohr THz/Bohr
================
Quantity: LENGTH
================
unit name label
-----------------------------------
bohr Bohr
pm pm
angstrom Å
nm nm
cm cm
dm dm
meter m
=======================
Quantity: MAGNETICFIELD
=======================
unit name label
-----------------------------------
gauss G
tesla T
aumagsi a.u. (mag SI)
==============
Quantity: MASS
==============
unit name label
-----------------------------------
dalton Da
erestmass mₑ
proton mₚ
g g
kg kg
=========================
Quantity: MOMENTOFINERTIA
=========================
unit name label
-----------------------------------
kgm2 kgm²
==================
Quantity: PRESSURE
==================
unit name label
-----------------------------------
kpascal kPa
mpascal MPa
gpascal GPa
bar bar
mbar mbar
kbar kbar
atm atm
torr Torr
hartree/angstrom3 Ha/ų
hartree/meter3 Ha/m³
hartree/bohr3 Ha/Bohr³
rydberg/angstrom3 Ry/ų
rydberg/meter3 Ry/m³
rydberg/bohr3 Ry/Bohr³
joule/angstrom3 J/ų
pascal Pa
joule/bohr3 J/Bohr³
kjoule/angstrom3 kJ/ų
kjoule/meter3 kJ/m³
kjoule/bohr3 kJ/Bohr³
ev/angstrom3 eV/ų
ev/meter3 eV/m³
ev/bohr3 eV/Bohr³
kcalmol/angstrom3 kcal/mol/ų
kcalmol/meter3 kcal/mol/m³
kcalmol/bohr3 kcal/mol/Bohr³
kjmol/angstrom3 kJ/mol/ų
kjmol/meter3 kJ/mol/m³
kjmol/bohr3 kJ/mol/Bohr³
cm-1/angstrom3 cm⁻¹/ų
cm-1/meter3 cm⁻¹/m³
cm-1/bohr3 cm⁻¹/Bohr³
mhz/angstrom3 MHz/ų
mhz/meter3 MHz/m³
mhz/bohr3 MHz/Bohr³
thz/angstrom3 THz/ų
thz/meter3 THz/m³
thz/bohr3 THz/Bohr³
==========================
Quantity: RECIPROCALLENGTH
==========================
unit name label
-----------------------------------
bohr1 Bohr⁻¹
meter1 m⁻¹
angstrom1 Å⁻¹
nm1 nm⁻¹
===================
Quantity: SHIELDING
===================
unit name label
-----------------------------------
ppm ppm
===================
Quantity: STIFFNESS
===================
unit name label
-----------------------------------
hartree/angstrom2 Ha/Ų
hartree/meter2 Ha/m²
hartree/bohr2 Ha/Bohr²
rydberg/angstrom2 Ry/Ų
rydberg/meter2 Ry/m²
rydberg/bohr2 Ry/Bohr²
joule/angstrom2 J/Ų
joule/m2 J/m²
joule/bohr2 J/Bohr²
kjoule/angstrom2 kJ/Ų
kjoule/meter2 kJ/m²
kjoule/bohr2 kJ/Bohr²
ev/angstrom2 eV/Ų
ev/meter2 eV/m²
ev/bohr2 eV/Bohr²
kcalmol/angstrom2 kcal/mol/Ų
kcalmol/meter2 kcal/mol/m²
kcalmol/bohr2 kcal/mol/Bohr²
kjmol/angstrom2 kJ/mol/Ų
kjmol/meter2 kJ/mol/m²
kjmol/bohr2 kJ/mol/Bohr²
cm-1/angstrom2 cm⁻¹/Ų
cm-1/meter2 cm⁻¹/m²
cm-1/bohr2 cm⁻¹/Bohr²
mhz/angstrom2 MHz/Ų
mhz/meter2 MHz/m²
mhz/bohr2 MHz/Bohr²
thz/angstrom2 THz/Ų
thz/meter2 THz/m²
thz/bohr2 THz/Bohr²
=====================
Quantity: TEMPERATURE
=====================
unit name label
-----------------------------------
kelvin K
celsius °C
fahrenheit °F
==============
Quantity: TIME
==============
unit name label
-----------------------------------
s s
ms ms
us μs
ns ns
ps ps
fs fs
hartree_au_time ℏ/Ha
rydberg_au_time ℏ/Ry
hr hr
min min
==================
Quantity: VELOCITY
==================
unit name label
-----------------------------------
bohr/fs Bohr/fs
================
Quantity: VOLUME
================
unit name label
-----------------------------------
bohr3 Bohr³
angstrom3 ų
m3 m³