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from reaktoro import *

db = PhreeqcDatabase("pitzer.dat")

solution = AqueousPhase()
solution.set(ActivityModelPitzer())

gases = GaseousPhase("CO2(g) H2O(g)")
gases.set(ActivityModelPengRobinson())

minerals = MineralPhases("Halite Calcite Dolomite Quartz")

system = ChemicalSystem(db, solution, gases, minerals)

state = ChemicalState(system)
state.temperature(60.0, "°C")
state.pressure(90.0, "bar")
state.set("H2O", 1.0, "kg")
state.set("Na+", 1.0, "mol")
state.set("Cl-", 1.0, "mol")
state.set("CO2(g)", 5.0, "mol")
state.set("Calcite", 1.0, "g")
state.set("Dolomite", 1.0, "g")
state.set("Quartz", 1.0, "g")

result = equilibrate(state)
assert result.succeeded()

aprops = AqueousProps(state)

print(state)
print(aprops)