Addition of the FpTPxpc state definition with required testing #1710

tannerpolley · 2025-11-21T21:25:49Z

Fixes

Adds the state definition FpTPxpc with required testing

Summary/Motivation:

There were cases where the FpcTP state definition was failing with Modular Properties

Changes proposed in this PR:

Also adds bounds for phase equilibrium variables in general_property and smooth_VLE

Legal Acknowledgement

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…es versions

…nding the property

…e definition

…se test. Uses a FeedFlash unit model rather than a state block to perform the test

codecov · 2025-11-24T18:22:41Z

Codecov Report

❌ Patch coverage is 91.11111% with 16 lines in your changes missing coverage. Please review.
✅ Project coverage is 77.48%. Comparing base (8f96b37) to head (1569c0c).
⚠️ Report is 6 commits behind head on main.

Files with missing lines	Patch %	Lines
...es/modular_properties/state_definitions/FpTPxpc.py	90.90%	10 Missing and 5 partials ⚠️
...erties/modular_properties/base/generic_property.py	66.66%	1 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1710      +/-   ##
==========================================
+ Coverage   77.45%   77.48%   +0.02%     
==========================================
  Files         395      397       +2     
  Lines       64792    64992     +200     
  Branches    10902    10931      +29     
==========================================
+ Hits        50186    50357     +171     
- Misses      12095    12117      +22     
- Partials     2511     2518       +7

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dallan-keylogic

In general, this looks good. There are a few minor changes that are necessary. However, in addition to the old-style calculate_scaling_factors method, you should include a new style scaler object. The other state definitions now have scaler objects that you can use as an example.

idaes/models/properties/modular_properties/examples/tests/test_BTIdeal_FpTPxpc.py

idaes/models/properties/modular_properties/examples/BT_ideal_FpTPxpc.py

idaes/models/properties/modular_properties/state_definitions/tests/test_FpTPxpc.py

…ant config properties dictionary and file

tannerpolley

Resolved comments made by Doug

…nstraint' based on `has_phase_equilibrium` boolean. Also additional conditional in blocking the activiation of the `equilibrium_constraint` if `mole_frac_phase_comp` is a state variable

dallan-keylogic

It looks like commented-out code is causing test failures.

dallan-keylogic · 2026-01-13T14:18:01Z

idaes/models/properties/modular_properties/base/generic_property.py

+        # if self.params.config.phases_in_equilibrium is not None:
+        #     if self.always_flash:
+        #         has_phase_equilibrium = True
+        #     elif self.config.defined_state:
+        #         has_phase_equilibrium = False
+        #     else:
+        #         has_phase_equilibrium = self.config.has_phase_equilibrium
+        #
+        #     if has_phase_equilibrium:
+        #         t_units = self.params.get_metadata().default_units.TEMPERATURE
+        #         if self.temperature.value is not None:
+        #             t_value = value(self.temperature)
+        #         else:
+        #             t_value = None
+        #         self._teq = Var(
+        #             self.params._pe_pairs,
+        #             initialize=t_value,
+        #             doc="Temperature for calculating phase equilibrium",
+        #             units=t_units,
+        #             bounds=self.temperature.bounds,
+        #         )


Why is this code commented out?

dallan-keylogic · 2026-01-13T14:18:18Z

idaes/models/properties/modular_properties/base/generic_property.py

+        # if self.params.config.phases_in_equilibrium is not None:
+        #     if self.always_flash:
+        #         has_phase_equilibrium = True
+        #     elif self.config.defined_state:
+        #         has_phase_equilibrium = False
+        #     else:
+        #         has_phase_equilibrium = self.config.has_phase_equilibrium
+        #
+        #     if has_phase_equilibrium:
+        #
+        #         pe_form_config = self.params.config.phase_equilibrium_state
+        #         for pp in self.params._pe_pairs:
+        #             pe_form_config[pp].phase_equil(self, pp)
+        #
+        #         def rule_equilibrium(b, phase1, phase2, j):
+        #             if (phase1, j) not in b.phase_component_set or (
+        #                 phase2,
+        #                 j,
+        #             ) not in b.phase_component_set:
+        #                 return Constraint.Skip
+        #             config = b.params.get_component(j).config
+        #             try:
+        #                 e_mthd = config.phase_equilibrium_form[
+        #                     (phase1, phase2)
+        #                 ].return_expression
+        #             except KeyError:
+        #                 e_mthd = config.phase_equilibrium_form[
+        #                     (phase2, phase1)
+        #                 ].return_expression
+        #             if e_mthd is None:
+        #                 raise GenericPropertyPackageError(b, "phase_equilibrium_form")
+        #             return e_mthd(self, phase1, phase2, j)
+        #
+        #         self.equilibrium_constraint = Constraint(
+        #             self.params._pe_pairs, self.component_list, rule=rule_equilibrium
+        #         )
+


Why is this code commented out?

dallan-keylogic · 2026-01-13T14:21:15Z

idaes/models/properties/modular_properties/examples/tests/test_BTIdeal_FpTPxpc.py

+    @pytest.mark.component
+    def test_solve(self, model):
+        results = solver.solve(model)
+
+        # Check for optimal solution
+        assert check_optimal_termination(results)


How are you solving this block here? You shouldn't be able to solve it on its own, only when it's paired with a ControlVolume that can create phase equilibrium terms in the material balance.

dallan-keylogic · 2026-01-13T14:25:11Z

idaes/models/properties/modular_properties/phase_equil/bubble_dew.py


        b.eq_mole_frac_tbub = Constraint(
-            b.params._pe_pairs, b.component_list, rule=rule_mole_frac_bubble_temp
+            b.params._pe_pairs_vle_comp, rule=rule_mole_frac_bubble_temp


I could be persuaded that this change is necessary, but I would rather not make it without a strong justification.

dallan-keylogic · 2026-01-13T14:25:15Z

idaes/models/properties/modular_properties/phase_equil/bubble_dew.py


        b.eq_mole_frac_pbub = Constraint(
-            b.params._pe_pairs, b.component_list, rule=rule_mole_frac_bubble_press
+            b.params._pe_pairs_vle_comp, rule=rule_mole_frac_bubble_press


I could be persuaded that this change is necessary, but I would rather not make it without a strong justification.

dallan-keylogic · 2026-01-13T14:25:36Z

idaes/models/properties/modular_properties/phase_equil/bubble_dew.py


            b.eq_pressure_dew = Constraint(
-                b.params._pe_pairs, b.component_list, rule=rule_dew_press
+                b.params._pe_pairs_vle_comp, rule=rule_dew_press


I could be persuaded that this change is necessary, but I would rather not make it without a strong justification.

dallan-keylogic · 2026-01-13T14:54:00Z

idaes/models/properties/modular_properties/state_definitions/tests/test_FpTPxpc.py

+    #
+    # m = model.fs.state[0]
+    #
+    # m.display()
+    # #
+    # # for v in m.component_data_objects(Var, active=True):
+    # #     print(f"{v.name}: value={v.value}, lb={v.lb}, ub={v.ub}")
+    # #
+    # # print()
+    # #
+    # # for c in m.component_data_objects(Constraint, active=True):
+    # #     print(c.name, c.expr)
+    #
+    # # As the phase equilibrium constraints were not solved, we expect these to have a large residual
+    # large_res = large_residuals_set(model.fs.state[0])
+    # print(large_res)
+    # assert len(large_res) == 4
+    # for i in large_res:
+    #     assert i.name in [
+    #         "fs.state[0.0].phase_fraction_constraint[Liq]",
+    #         "fs.state[0.0].phase_fraction_constraint[Vap]",
+    #         "fs.state[0.0].equilibrium_constraint[Vap,Liq,H2O]",
+    #         "fs.state[0.0].equilibrium_constraint[Vap,Liq,CO2]",
+    #     ]


Why is this commented out?

dallan-keylogic · 2026-01-13T14:55:28Z

idaes/models/properties/modular_properties/state_definitions/tests/test_FpTPxpc_electrolyte.py

+        m.fs.state[1].mole_frac_phase_comp["Liq", "H2O"].fix(
+            1 / 3 / value(m.fs.state[1].flow_mol_phase["Liq"])
+        )
+        m.fs.state[1].mole_frac_phase_comp["Liq", "CO2"].fix(
+            1 / 3 / value(m.fs.state[1].flow_mol_phase["Liq"])
+        )
+        m.fs.state[1].mole_frac_phase_comp["Liq", "KHCO3"].fix(
+            1 / 3 / value(m.fs.state[1].flow_mol_phase["Liq"])
+        )
+        m.fs.state[1].mole_frac_phase_comp["Vap", "H2O"].fix(
+            1 / 6 / value(m.fs.state[1].flow_mol_phase["Vap"])
+        )
+        m.fs.state[1].mole_frac_phase_comp["Vap", "CO2"].fix(
+            1 / 6 / value(m.fs.state[1].flow_mol_phase["Vap"])
+        )
+        m.fs.state[1].mole_frac_phase_comp["Vap", "KHCO3"].fix(
+            1 / 6 / value(m.fs.state[1].flow_mol_phase["Vap"])
+        )
+        m.fs.state[1].mole_frac_phase_comp["Vap", "N2"].fix(
+            0.5 / value(m.fs.state[1].flow_mol_phase["Vap"])
+        )


Why are you dividing by flow_mol_phase here? This seems like a leftover from the FpcTP test.

dallan-keylogic · 2026-01-13T15:04:32Z

idaes/models/properties/modular_properties/state_definitions/tests/test_FpTPxpc_electrolyte.py

+            print()
+            print(j)
+            print(value(m.fs.state[1].flow_mol_phase_comp_apparent["Liq", j]))
+            print(value(m.fs.state[1].flow_mol), value(m.fs.state[1].mole_frac_comp[j]))


We shouldn't have random print statements in tests.

dallan-keylogic · 2026-01-13T15:06:03Z

idaes/models/properties/modular_properties/state_definitions/tests/test_FpTPxpc_electrolyte.py

+        )
+
+        # Check apparent species mole fractions
+        m.fs.state[1].mole_frac_phase_comp_apparent.display()


…changes to a future potential feature

ksbeattie · 2026-01-22T19:00:10Z

This is being replaced by #1723

tannerpolley added 7 commits November 19, 2025 12:01

Created FpTPxpc state definition file

346a17e

Created FpTPxpc state definition test files for normal and electrolyt…

58bde6d

…es versions

Altered b.component_in_phase methods due to bug where it was not fi…

c396247

…nding the property

Adding bounds and initialization for various phase equilibrium variables

b34ae82

Revise the display variables to the appropriate state variables

2f38616

Add the configuration file for the BT_Ideal test for the FpTPxpc stat…

6c13d9c

…e definition

Add the test file for the FpTPxpc state definition on the BT_Ideal ca…

c72ed21

…se test. Uses a FeedFlash unit model rather than a state block to perform the test

tannerpolley self-assigned this Nov 21, 2025

tannerpolley requested review from agarciadiego and dallan-keylogic as code owners November 21, 2025 21:25

tannerpolley added 3 commits November 21, 2025 14:29

Ran Black

e1af13e

Fixed test_define_display_vars

027c958

Fixed pylint issues

107628d

Fixed pylint issues

1569c0c

dallan-keylogic requested changes Nov 28, 2025

View reviewed changes

Revised author names, removed unnecessary tests, and removed a redund…

846557d

…ant config properties dictionary and file

tannerpolley commented Dec 3, 2025

View reviewed changes

tannerpolley added 2 commits December 3, 2025 12:58

Ran Black

71419de

Merge branch 'main' into tanner/FpTPxpc

165ee76

ksbeattie added the Priority:Normal Normal Priority Issue or PR label Dec 11, 2025

tannerpolley added 2 commits December 11, 2025 12:41

Changes to creation of variable _teq and constraint 'equilibrium_co…

ca31985

…nstraint' based on `has_phase_equilibrium` boolean. Also additional conditional in blocking the activiation of the `equilibrium_constraint` if `mole_frac_phase_comp` is a state variable

Updated 'phase_frac_constraint' name to match where it is used elsewhere

721d5a3

tannerpolley requested a review from adowling2 as a code owner January 12, 2026 22:10

dallan-keylogic requested changes Jan 13, 2026

View reviewed changes

Ran black and reverted some changes that caused errors. Pushes these …

a563a22

…changes to a future potential feature

tannerpolley force-pushed the tanner/FpTPxpc branch from 8dbdb18 to a563a22 Compare January 15, 2026 23:12

Merge branch 'IDAES:main' into tanner/FpTPxpc

f0b54b9

tannerpolley closed this Jan 15, 2026

Addition of the FpTPxpc state definition with required testing #1710

Addition of the FpTPxpc state definition with required testing #1710

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tannerpolley commented Nov 21, 2025

Fixes

Summary/Motivation:

Changes proposed in this PR:

Legal Acknowledgement

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