The original slag heating example, slimmed down but not including any multiprocessing

SlagHeating.py

#> Initialization and general setup
import os
from pathlib import Path
import numpy as np
from collections import OrderedDict

import chemapp as ca
from chemapp.friendly import (
    Info,
    StreamCalculation as casc,
    ThermochemicalSystem as cats,
    EquilibriumCalculation as caec,
    Units as cau,
    TemperatureUnit,
    PressureUnit,
    VolumeUnit,
    AmountUnit,
    EnergyUnit,
    Status,
)
from chemapp.core import (
    LimitVariable,
    ChemAppError,
)
#> Load data file
cst_file = Path("SlagHeating.cst")

# load the database file
cats.load(cst_file)

#> Units setup
# It is possible to change the units before retrieving results, or in between making multiple inputs. However, mixed
# unit input is currently not generated automatically.
cau.set(
    T = TemperatureUnit.C,
    P = PressureUnit.atm,
    V = VolumeUnit.dm3,
    A = AmountUnit.gram,
    E = EnergyUnit.J
)
#> Fixed conditions

# setting general boundary conditions of the calculation(s)
casc.set_eq_P(1.0)

#> Stream setup
# Create streams. The names are defaults of "#1", "#2", ...
# Feel free to make these more reasonable, but take care to edit everywhere they are used
casc.create_st(name="#1", T=25, P=1)

#> Variable conditions
# original condition for T was 1500.0, which would not include 1500.0.
# Increasing it by 20.0 yields the inclusive upper boundary.
T_range = np.arange(1400.0, 1520.0, 20.0)


# we keep the results in an OrderedDict, to access by variable value
# if wanted, the .values() attribute of results can be easily used like a list. 
results = OrderedDict()
#> Calculation
for T in T_range:
    # set incoming amounts
    # since this is a calculation with initial conditions, input needs to be made
    # using phase constituents
    casc.set_IA_pc("#1", "Al2O3_gamma(s)", "Al2O3_gamma(s)", 15.0)
    casc.set_IA_pc("#1", "CaO_Lime(s)", "CaO_Lime(s)", 33.0)
    casc.set_IA_pc("#1", "MgO_periclase(s)", "MgO_periclase(s)", 15.0)
    casc.set_IA_pc("#1", "SiO2_Quartz(l)(s)", "SiO2_Quartz(l)(s)", 37.0)
    casc.set_IA_pc("#1", "FeO_Wustite(s)", "FeO_Wustite(s)", 0.001)
    casc.set_IA_pc("#1", "Fe2O3_hematite(s)", "Fe2O3_hematite(s)", 0.001)
    casc.set_IA_pc("#1", "Cr2O3_solid(s)", "Cr2O3_solid(s)", 0.001)
    casc.set_IA_pc("#1", "MnO_solid(s)", "MnO_solid(s)", 0.001)
    casc.set_IA_pc("#1", "TiO2_Rutile(s)", "TiO2_Rutile(s)", 0.001)
    casc.set_IA_pc("#1", "K2O_solid(s)", "K2O_solid(s)", 0.001)
    casc.set_IA_pc("#1", "Na2O_Solid-A(s)", "Na2O_Solid-A(s)", 0.001)
    casc.set_IA_pc("#1", "V2O5_solid(s)", "V2O5_solid(s)", 0.001)
    casc.set_IA_pc("#1", "NiO_solid(s)", "NiO_solid(s)", 0.001)
    casc.set_IA_pc("#1", "Cu2O_solid(s)", "Cu2O_solid(s)", 0.001)
    casc.set_IA_pc("#1", "Ni3S2_Solid_I(s)", "Ni3S2_Solid_I(s)", 0.001)
    casc.set_IA_pc("#1", "Cu2S_Chalcocite(s)", "Cu2S_Chalcocite(s)", 0.001)
    casc.set_IA_pc("#1", "FeS_solid(s)", "FeS_solid(s)", 0.001)
    casc.set_IA_pc("#1", "S_alpha_orthorhombic_(s)", "S_alpha_orthorhombic_(s)", 0.001)
    try:
        # calculate
        casc.calculate_eq()
        #fetch results
        results[T] = casc.get_result_object()
    except ChemAppError as c_err:
        print(f"[<T> = { T }] ChemApp Error {c_err.errno}:")
        print(c_err)
        # change this if you want to capture a calculation error
        # maybe input a dummy value (or other, adequate replacements?): 
        # results[T] = None
        pass

print("End of the Python script.")