Output

The Output class processes the solution to provide output, which can be in the form of a dictionary of arrays, Pandas dataframes, or an Excel file. The dictionary keys (or sheet names in the case of Excel output) provide a complete output of quantities.

Gas species

Species output have a dictionary key associated with the species name and its state of aggregation (e.g., CO2_g, H2_g).

All gas species

Table 1 Outputs for gas species

Name	Units	Description
gas_mass	kg	Mass in the gas
gas_number	mol	Number of moles in the gas
gas_number_density	mol m\(^{-3}\)	Number density in the gas
dissolved_mass	kg	Mass dissolved in the melt
dissolved_number	mol	Number of moles in the melt
dissolved_ppmw	kg kg\(^{-1}\) (ppm by weight)	Dissolved mass relative to melt mass
fugacity	bar	Fugacity
fugacity_coefficient	dimensionless	Fugacity relative to (partial) pressure
molar_mass	kg mol\(^{-1}\)	Molar mass
pressure	bar	Partial pressure
total_mass	kg	Mass in all reservoirs
total_number	mol	Number of moles in all reservoirs
volume_mixing_ratio	mol mol\(^{-1}\)	Volume mixing ratio in the gas
gas_mass_fraction	kg kg\(^{-1}\)	Mass fraction in the gas

O2_g additional outputs

Table 2 Additional outputs for O2_g

Name	Units	Description
log10dIW_1_bar	dimensionless	Log10 shift relative to the IW buffer at 1 bar
log10dIW_P	dimensionless	Log10 shift relative to the IW buffer at the total pressure

Condensed species

Species output have a dictionary key associated with the species name and its state of aggregation (e.g., H2O_l, S_cr).

Table 3 Outputs for condensed species

Name	Units	Description
activity	dimensionless	Activity
molar_mass	kg mol\(^{-1}\)	Molar mass
total_mass	kg	Mass
total_number	mol	Number of moles

Elements

Element outputs have a dictionary key associated with the element name with an element_ prefix (e.g., element_H, element_S).

Table 4 Outputs for elements

Name	Units	Description
gas_mass	kg	Mass in the gas
gas_number	mol	Number of moles in the gas
gas_number_density	mol m\(^{-3}\)	Number density in the gas
condensed_mass	kg	Mass in condensed species
condensed_number	mol	Number of moles in condensed species
degree_of_condensation	dimensionless	Degree of condensation
dissolved_mass	kg	Mass dissolved in the melt
dissolved_number	mol	Number of moles in the melt
logarithmic_abundance	dimensionless	Logarithmic abundance
molar_mass	kg mol\(^{-1}\)	Molar mass
total_mass	kg	Mass in all reservoirs
total_number	mol	Number of moles in all reservoirs
volume_mixing_ratio	mol mol\(^{-1}\)	Volume mixing ratio
gas_mass_fraction	kg kg\(^{-1}\)	Mass fraction in the gas

State

The thermodynamic state output has a dictionary key of state. The exact set of outputs depends on the type of thermodynamic state being considered:

Table 5 Outputs for all thermodynamic states

Name	Units	Description
temperature	K	Temperature
pressure	bar	Pressure

For a planet, the thermodynamic state provides the following additional outputs:

Table 6 Planet-specific outputs

Name	Units	Description
core_mass_fraction	kg kg\(^{-1}\)	Mass fraction of iron core relative to total planet mass
mantle_mass	kg	Mass of the silicate mantle
mantle_melt_fraction	kg kg\(^{-1}\)	Fraction of silicate mantle that is molten
mantle_melt_mass	kg	Mass of molten silicate
mantle_solid_mass	kg	Mass of solid silicate
planet_mass	kg	Total mass of the planet
surface_area	m\(^2\)	Surface area at the surface radius
surface_gravity	m s\(^{-2}\)	Gravitational acceleration at the surface radius
surface_radius	m	Radius of the planetary surface

Instead, a generic thermodynamic state has the following additional outputs:

Table 7 Thermodynamic state-specific outputs

Name	Units	Description
mass	kg	Mass of the condensed phase
melt_fraction	kg kg\(^{-1}\)	Fraction of the condensed phase that is molten
melt_mass	kg	Mass of the molten condensed phase
solid_mass	kg	Mass of the solid condensed phase

Gas phase (totals)

The gas phase output has a dictionary key of gas.

Table 8 Outputs for gas

Name	Units	Description
species_number	mol	Number of moles of species
species_number_density	mol m\(^{-3}\)	Number density of species
mass	kg	Mass
molar_mass	kg mol\(^{-1}\)	Molar mass
element_number	mol	Number of moles of elements
element_number_density	mol m\(^{-3}\)	Number density of elements
volume	m\(^3\)	Volume from the ideal gas law

Constraints

The constraints have a dictionary key of constraints.

Table 9 Outputs for constraints

Name	Units	Description
[element]_number	mol	Number of moles of “element”
[element]_mass	kg	Mass of “element”
[species]_fugacity	bar	Fugacity of species

Solver

The solver has a dictionary key of solver.

Table 10 Outputs for solver

Name	Type	Description
status	Boolean	Indicates whether the solver terminated successfully according to its internal convergence criteria
steps	Integer	Number of iterations taken during the successful attempt
attempts	Integer	Total number of solver attempts (e.g., in a multistart procedure).
converged	Boolean	Indicates whether the solution meets the objective-based convergence criteria (independent of solver status).

Other output

• raw: Raw solution from the solver, i.e. number of moles and active stabilities

• residual: Residuals of the reaction network and mass balance