def test_phreeqpython_hematite_and_many_more_closed_open():
fname = inspect.stack()[0][3]
"""
FAILING HERE: IMPORTANT
The redux is needed to provide Fe+++ from Fe++
Thus, for a proper execution of Fe solids I will need to implement the redox
scheme.
FAILING HERE: Arcanite not in the phreeqc.dat database
"""
comp_dict = {"FeCO3": 10.0, "K2SO4": 10.0, "Al(OH)3": 10.0}
start = time.time()
solution_ref1 = REF_SOLUTIONS[fname][0]
print("Elapsed PHREEQC = {}".format(time.time() - start))
start = time.time()
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.NONE,
element_mass_balance=["Fe", "K", "Al", "S", "C"],
)
print("Elapsed = {}".format(time.time() - start))
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
assert_solid(solution, solution_ref1, tol={"si": 1e-1})
solution_ref2 = REF_SOLUTIONS[fname][1]
start = time.time()
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
element_mass_balance=["Fe", "K", "Al", "S"],
)
print("Elapsed = {}".format(time.time() - start))
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
def test_pH_as_a_closing_equation():
comps = {"NaHCO3": 10, "CaCl2": 5.0}
sol1 = pyequion.solve_solution(comps)
pyequion.print_solution(sol1)
x_guess = sol1.x
pH = 8.5
solution_comps = pyequion.solve_solution(comps,
close_type=ClosingEquationType.PH,
pH_fixed=pH,
element_mass_balance=['Na'])
pyequion.print_solution(solution_comps)
assert (np.isclose(solution_comps.pH, pH))
pH = 7.9386654148526965
solution_comps2 = pyequion.solve_solution(
comps,
close_type=ClosingEquationType.PH,
pH_fixed=pH,
x_guess=x_guess,
element_mass_balance=['Na'],
)
pyequion.print_solution(solution_comps2)
assert (np.isclose(solution_comps2.pH, pH))
assert (np.isclose(solution_comps2.DIC, comps['NaHCO3'] * 1e-3))
return
def test_phreeqpython_nahco3_cacl2_open_15_5():
fname = inspect.stack()[0][3]
comp_dict = {"NaHCO3": 15.0, "CaCl2": 5.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(comp_dict, initial_feed_mass_balance=["Cl-"])
print("")
assert_solid(solution, solution_ref1, {"si": 1e-1})
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
solution_ref3 = REF_SOLUTIONS[fname][2]
# si_max = max([(v, k) for k, v in solution_ref3["phases"].items()])[1]
solution = solve_solution(
comp_dict,
initial_feed_mass_balance=["Cl-"],
close_type=ClosingEquationType.CARBON_TOTAL,
carbon_total=comp_dict["NaHCO3"],
allow_precipitation=True,
)
assert_solution(solution, solution_ref3, tol={"pH": 1e-2})
assert_solid(solution, solution_ref3, tol={"si": 1e-1})
def test_from_ions_is_equal_to_from_compounds():
comps = {"Na+": 10, "HCO3-": 10, "Ca++": 5.0, "Cl-": 10.0}
solution_ions = pyequion.solve_solution(comps)
pyequion.print_solution(solution_ions)
comps = {"NaHCO3": 10, "CaCl2": 5.0}
solution_comps = pyequion.solve_solution(comps)
pyequion.print_solution(solution_comps)
assert np.isclose(solution_ions.pH, solution_comps.pH)
def test_phreeqpython_caco3_closed_1():
fname = inspect.stack()[0][3]
comp_dict = {"CaCO3": 1.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(comp_dict, close_type=ClosingEquationType.NONE)
assert_solution(solution, solution_ref, tol={"pH": 1e-2})
assert_solid(solution, solution_ref, tol={"si": 1e-1})
def xtest_phreeqpython_baco3_open():
fname = inspect.stack()[0][3] # FIXME -> not sure why is breaking
comp_dict = {"BaCO3": 1.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(comp_dict)
assert_solution(solution, solution_ref)
assert_solid(solution, solution_ref)
def test_phreeqpython_srco3_closed_open():
fname = inspect.stack()[0][3]
comp_dict = {"SrCO3": 20.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.CARBON_TOTAL,
carbon_total=comp_dict["SrCO3"],
)
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
assert_solid(solution, solution_ref1, tol={"si": 1e-1})
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(comp_dict, close_type=ClosingEquationType.OPEN)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
def test_phreeqpython_nahco3_open():
comp_dict = {"NaHCO3": 1.0}
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
)
fname = inspect.stack()[0][3]
solution_ref = REF_SOLUTIONS[fname][0]
assert_solution(solution, solution_ref)
def test_phreeqpython_caso4_open():
fname = inspect.stack()[0][3]
comp_dict = {"CaSO4": 1.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
element_mass_balance=["Ca", "S"],
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2})
def test_phreeqpython_cacl2_baco3_nahco3_open():
fname = inspect.stack()[0][3]
comp_dict = {"CaCl2": 1.0, "BaCO3": 1.0, "NaHCO3": 1.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2})
assert_solid(solution, solution_ref, tol={"si": 1e-1})
def test_phreeqpython_caco3_closed_100():
fname = inspect.stack()[0][3]
comp_dict = {"CaCO3": 100.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.CARBON_TOTAL,
carbon_total=comp_dict["CaCO3"],
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2})
assert_solid(solution, solution_ref, tol={"si": 1e-1})
def test_phreeqpython_caso4_bacl2_closed_open():
fname = inspect.stack()[0][3]
comp_dict = {"CaSO4": 1.0, "BaCl2": 1.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.NONE,
element_mass_balance=["Ca", "S", "Ba"],
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
element_mass_balance=["Ca", "S", "Ba"],
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
def test_phreeqpython_cacl2_closed_and_open():
fname = inspect.stack()[0][3]
comp_dict = {"CaCl2": 15.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.NONE,
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
assert_solid(solution, solution_ref1, tol={"si": 1e-1})
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
def test_phreeqpython_mnco3_open():
fname = inspect.stack()[0][3]
comp_dict = {"MnCO3": 150.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
element_mass_balance=["Mn"],
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2})
assert_solid(solution, solution_ref, tol={"si": 1e-1})
def test_phreeqpython_srso4_closed_open():
fname = inspect.stack()[0][3]
comp_dict = {"SrSO4": 100.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.NONE,
element_mass_balance=["Sr", "S"],
)
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
assert_solid(solution, solution_ref1, tol={"si": 1e-1})
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
element_mass_balance=["Sr", "S"],
)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
def test_phreeqpython_anorthite_closed_open():
fname = inspect.stack()[0][3]
comp_dict = {"CaCO3": 10.0, "H4SiO4": 10.0, "Al(OH)3": 10.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.NONE,
element_mass_balance=["Ca", "Si", "Al", "C"],
)
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
assert_solid(solution, solution_ref1, tol={"si": 1e-1})
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
element_mass_balance=["Ca", "Si", "Al"],
)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
def test_phreeqpython_hydroxiapatite_closed_open():
fname = inspect.stack()[0][3]
comp_dict = {"H3PO4": 10.0, "CaCO3": 10.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.CARBON_TOTAL,
element_mass_balance=["Ca", "P"],
carbon_total=comp_dict["CaCO3"],
)
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
assert_solid(solution, solution_ref1, tol={"si": 1e-1})
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
element_mass_balance=["Ca", "P"],
)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
def test_phreeqpython_dolamite_open():
fname = inspect.stack()[0][3]
comp_dict = {"MgCO3": 15.0, "CaCl2": 15.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.
OPEN, # element_mass_balance=['Mg', ''],
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2})
assert_solid(solution, solution_ref, tol={"si": 1e-1})
def test_phreeqpython_baco3_baso4_closed():
fname = inspect.stack()[0][3]
comp_dict = {"BaCO3": 1.0, "BaSO4": 1.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.CARBON_TOTAL,
carbon_total=comp_dict["BaCO3"],
element_mass_balance=["Ba", "S"],
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2})
assert_solid(solution, solution_ref, tol={"si": 1e-2})
def test_phreeqpython_baco3_cacl2_closed_5_2():
fname = inspect.stack()[0][3]
comp_dict = {"BaCO3": 5.0, "CaCl2": 2.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
initial_feed_mass_balance=["Cl-"],
close_type=ClosingEquationType.CARBON_TOTAL,
carbon_total=5.0,
)
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
assert_solid(solution, solution_ref1)
pyequion.print_solution(solution)
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
def test_phreeqpython_cacl2_baco3_nahco3_closed():
fname = inspect.stack()[0][3]
comp_dict = {"CaCl2": 10.0, "BaCO3": 10.0, "NaHCO3": 10.0}
solution_ref = REF_SOLUTIONS[fname][0]
c_tot = comp_dict["BaCO3"] + comp_dict["NaHCO3"]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.CARBON_TOTAL,
carbon_total=c_tot,
initial_feed_mass_balance=["Cl-"],
)
print("")
assert_solid(solution, solution_ref)
def test_phreeqpython_cacl2_caco3_closed():
fname = inspect.stack()[0][3]
comp_dict = {"CaCO3": 80.0, "CaCl2": 33.25}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
initial_feed_mass_balance=["Cl-"],
element_mass_balance=["Ca"],
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2, "I": 1e-1})
print("")
assert_solid(solution, solution_ref)
def test_phreeqpython_gibbsite_closed_open():
fname = inspect.stack()[0][3]
comp_dict = {"Al(OH)3": 10.0, "NaCl": 10.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.NONE,
element_mass_balance=["Al", "Na"],
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
assert_solid(solution, solution_ref1, tol={"si": 1e-1})
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
element_mass_balance=["Al", "Na"],
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
def main_check_jit():
pyequion.jit_compile_functions()
sys_eq = pyequion.create_equilibrium(feed_compounds=["CaCl2"],
initial_feed_mass_balance=["Cl-"])
solution = pyequion.solve_solution(
{"CaCl2": 1 * 1e3},
sys_eq,
activity_model_type="debye",
)
print("end first call")
tstart = time.time()
solution = pyequion.solve_solution(
{"CaCl2": 1 * 1e3},
sys_eq,
activity_model_type="debye",
)
print("Elapsed time = ", time.time() - tstart, solution.pH)
args = (np.array([1.0]), 25 + 273.15, np.nan)
tstart = time.time()
solution = pyequion.solve_equilibrium(sys_eq, args=args)
print("Elapsed time = ", time.time() - tstart, solution.pH)
quit()
tstart = time.time()
cIn_span = np.geomspace(1e-3, 3.0, 1)
gamma_mean = np.empty_like(cIn_span)
for i, c in enumerate(cIn_span):
solution = pyequion.solve_solution(
{"CaCl2": c * 1e3},
sys_eq,
activity_model_type="debye",
)
gamma_mean[i] = pyequion.get_mean_activity_coeff(solution, "CaCl2") # pylint: disable=unsupported-assignment-operation
print("Elapsed time = ", time.time() - tstart)
print(gamma_mean)
def test_phreeqpython_barite_whiterite_calcite_closed_open():
fname = inspect.stack()[0][3]
comp_dict = {"BaCO3": 80.0, "CaCl2": 33.25, "NaHSO4": 20.0}
solution_ref1 = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.NONE,
element_mass_balance=["Ba", "Ca", "Na", "S", "C"],
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref1, tol={"pH": 1e-2})
assert_solid(solution, solution_ref1, tol={"si": 1e-1})
solution_ref2 = REF_SOLUTIONS[fname][1]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.OPEN,
element_mass_balance=["Ba", "Ca", "Na", "S"],
initial_feed_mass_balance=["Cl-"],
)
assert_solution(solution, solution_ref2, tol={"pH": 1e-2})
assert_solid(solution, solution_ref2, tol={"si": 1e-1})
def test_phreeqpython_baso4_closed():
fname = inspect.stack()[0][3]
"""
Low accuracy!
"""
comp_dict = {"BaSO4": 15.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.NONE,
element_mass_balance=["Ba", "S"],
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2})
assert_solid(solution, solution_ref, tol={"si": 1e-2})
def test_phreeqpython_caco3_closed_Thotter():
fname = inspect.stack()[0][3]
"""Higher Temperature starts to introduce error...
Need to implement the delta_h van Hoff for the species that does not analytic log_K(T)
"""
TC = 50.0
comp_dict = {"CaCO3": 5.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.CARBON_TOTAL,
carbon_total=comp_dict["CaCO3"],
TC=TC,
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2})
assert_solid(solution, solution_ref, tol={"si": 1e-1})
def _test_phreeqpython_cacl2_caso4_closed():
"Error in Gypsum"
fname = inspect.stack()[0][3]
"Small error in Gypsum"
comp_dict = {"BaCO3": 100.0, "CaSO4": 50.0}
solution_ref = REF_SOLUTIONS[fname][0]
solution = solve_solution(
comp_dict,
close_type=ClosingEquationType.CARBON_TOTAL,
carbon_total=comp_dict["BaCO3"],
element_mass_balance=["Ba", "Ca", "S"],
)
assert_solution(solution, solution_ref, tol={"pH": 1e-2, "I": 1e-1})
print("")
assert_solid(solution, solution_ref,
tol={"si": 1e-1}) # small error in gypsum...
def main_cacl2_meancoeff():
sys_eq = pyequion.create_equilibrium(feed_compounds=["CaCl2"],
initial_feed_mass_balance=["Cl-"])
cIn_span = np.geomspace(1e-3, 3.0, 61)
methods = ["debye", "bromley", "sit", "pitzer"]
solutions = {
key: [
pyequion.solve_solution({"CaCl2": c * 1e3},
sys_eq,
activity_model_type=key) for c in cIn_span
]
for key in methods
}
gamma_means = {
key: np.array([
pyequion.get_mean_activity_coeff(sol, "CaCl2")
for sol in solutions[key]
])
for key in methods
}
I = {key: np.array([sol.I for sol in solutions[key]]) for key in methods}
I_exp_cnv = conv_c2I_X1A2(data_exp_raw_collected[:, 0])
plot_opts = {
"debye": "-k",
"bromley": ":k",
"sit": "-.k",
"pitzer": "--k",
}
plt.figure()
plt.plot(I_exp_cnv, data_exp_raw_collected[:, 1], "sk", label="exp")
for key in methods:
plt.plot(I[key], gamma_means[key], plot_opts[key], label=key)
plt.legend()
plt.show()
return
def test_precip_Al2SO43_K3PO4_CaCl2():
EXPECTED = {
"pH": (2.29, 3.0),
"I": (187.467e-3, 3.0),
"sat-conc": {
"Gypsum": (8.78 * 1e-3, 25.0),
},
}
comp_dict = {"Al2(SO4)3": 30.0, "H3PO4": 15.0, "CaCl2": 30.0}
# comp_dict = {'NaHCO3':2.0, 'CaCl2':1.0}
solution = solve_solution(
comp_dict,
element_mass_balance=["Al", "P", "Ca", "S"],
initial_feed_mass_balance=["Cl-"],
close_type=ClosingEquationType.NONE,
allow_precipitation=True,
)
assert_solution_result(solution, EXPECTED)
for tag in EXPECTED["sat-conc"]:
assert compare_with_expected_perc_tuple(
solution.preciptation_conc[tag], EXPECTED["sat-conc"][tag])
