Discrepancy between SIs and SIs from 'get_selected_output' #21
Description
Hello,
There seems to be a discrepancy between the saturation indices returned by Solution.si(), and those returned by PhreeqPython.ip.get_selected_output.
If I run:
from phreeqpython import PhreeqPython pp = PhreeqPython("/hpcdata/fijmjl/iphreeqc-3.7.3-15968/database/phreeqc.dat", debug=True) soln = pp.add_solution( { "units": "ppm", "Mg": 516, "Mn(2)": 2.6, }, ) minerals = ["Hausmannite", "Manganite", "Pyrochroite", "Pyrolusite"] {k: soln.si(k) for k in minerals} I get the following SIs:
SOLUTION 0 units ppm Mg 516 Mn(2) 2.6 SAVE SOLUTION 0 END {'Hausmannite': -18.90189294986606, 'Manganite': -8.963964316622022, 'Pyrochroite': -5.823964316622019, 'Pyrolusite': -18.003964316622024} But using the selected output array:
from phreeqpython import PhreeqPython pp = PhreeqPython("/hpcdata/fijmjl/iphreeqc-3.7.3-15968/database/phreeqc.dat", debug=True) phases = soln.phases.keys() pp.ip.run_string( """ SOLUTION 1 units ppm Mg 516 Mn(2) 2.6 SAVE SOLUTION 2 SELECTED_OUTPUT 1 -file selected_output.sel -reset false -saturation_indices Hausmannite Manganite Pyrochroite Pyrolusite END """ ) {k: v for k, v in zip(*pp.ip.get_selected_output_array())} I get different SIs for the minerals:
SOLUTION 1 units ppm Mg 516 Mn(2) 2.6 SAVE SOLUTION 2 SELECTED_OUTPUT 1 -file selected_output.sel -reset false -saturation_indices Hausmannite Manganite Pyrochroite Pyrolusite END {'si_Hausmannite': -10.902521584503347, 'si_Manganite': -4.964278633940662, 'si_Pyrochroite': -5.824278633940661, 'si_Pyrolusite': -10.004435792599985} Worth noting that the latter results match what I get from running the phreeqc desktop application. Any ideas on what might be going on?
Thank you in advance for the help!