`ccu.thermo._cli`¶

CLI utilities for thermochemistry.

ccu.thermo._cli._name_energy_file() → str[source]¶: Name the energy file based on the approximation.

ccu.thermo._cli._process_prompted_values(convert_to: Callable[[str], _T]) → Callable[[list[_T] | str], list[_T]][source]¶
ccu.thermo._cli._process_prompted_values() → Callable[[list[str] | str], list[str]]

ccu.thermo._cli._summarize_chempot(chem_pot, g, zpe, t, p, m) → None[source]¶

Neatly summarize the results from chempot.

Parameters:

chem_pot – The calculated chemical potential.
g – The calculated Gibbs free energy.
zpe – The vibrational zero-point energy for the molecule.
t – The temperature (in Kelvin) at which the free energy was calculated.
p – The pressure (in bar) at which the free energy was calculated.
m – The name of the molecule for which the calculation was performed.

ccu.thermo._cli.print_molecules(ctx, value, param: Parameter) → None[source]¶: Name all species for which chempot is parameterized.

ccu.thermo._cli.report_state(ctx: Context) → None[source]¶: Report the value and source of CLI parameters.