Update IDAES requirement to 2.2.0.dev0.watertap.23.08.03 and other st…

…ability improvements (#930) * Revert "switch to nl_v1 (for now)" This reverts commit f062086. * doing some debugging * Modify and rescaled following vars and constraints for chemistry tests, passed log_k_eq_constraint equilibrium_constraint for both solubility product and common eqbm mole_frac_phase_comp * Update tests for chem_scaling_utils modifications * Enthalpy unit corrected for EDB data * chem_scaling_utils updated for corrected enthalpy * Temperature bound modified to avoid breaking out the solvent critical temprature Enthalpy unit corrected * Correct enthalpy units and update assertion in all tests, all pass * Revert "switch to nl_v1 (for now)" This reverts commit f062086. * doing some debugging * Modify and rescaled following vars and constraints for chemistry tests, passed log_k_eq_constraint equilibrium_constraint for both solubility product and common eqbm mole_frac_phase_comp * Update tests for chem_scaling_utils modifications * Enthalpy unit corrected for EDB data * chem_scaling_utils updated for corrected enthalpy * Temperature bound modified to avoid breaking out the solvent critical temprature Enthalpy unit corrected * Correct enthalpy units and update assertion in all tests, all pass * Chemistry tests updated after adding mutable parameters to reformulated solubility_product * Correct TNK to use components updated in anaerobic environment, break down as an additional variable Use smooth_max from idaes utility and other minor improvements * Update documentation for asm1_adm1 translator * Typo/equations corrected for asm1_adm1 translator documentation * black * remove errant merge conflict * pylint * using idaes-pse with Xinhong's fixes * pylint * Fix NaOCl flowsheet * Remode model.clone in gac test * Update scaling in ion exchange test * Update IDAES requirement to 2.2.0.dev0.watertap.23.08.03 tag * Test NaOCl flowsheet on linux * Test 2 NaOCl flowsheet on linux * NF w/ bypass flosheet test * Add scaling option * run black * Fix pylint * Fix docs test * Remove skip for nf flowsheet notebook * Skip macOS failed tests * Import pytest to skip ui tests for macOS * test ui tests * run black * cleanup nf_with_bypass_ui * skip nf_with_bypass_ui test on macOS * pydantic<2 * Update watertap/examples/chemistry/tests/test_pure_water_pH.py delete commented debugging code * Update watertap/examples/chemistry/tests/test_solids.py * run black * remove debugging statement * cleanup pylint failure from #1091 --------- Co-authored-by: Xinhong Liu <[email protected]> Co-authored-by: Ludovico Bianchi <[email protected]> Co-authored-by: Adam Atia <[email protected]>
watertap-org · Aug 19, 2023 · 537279d · 537279d
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diff --git a/.github/workflows/checks.yml b/.github/workflows/checks.yml
@@ -258,10 +258,6 @@ jobs:
         echo '::group::Output of "idaes get-extensions" command'
         idaes get-extensions --verbose
         echo '::endgroup::'
-    - name: Exclude notebooks that cause errors on Windows
-      if: startswith(matrix.os, 'win')
-      run: |
-        rm tutorials/nawi_spring_meeting2023.ipynb
     - name: Run pytest with nbmake
       run:
         pytest --nbmake **/*.ipynb
@@ -304,4 +300,4 @@ jobs:
         pyomo build-extensions || python -c "from pyomo.contrib.pynumero.asl import AmplInterface; exit(0) if AmplInterface.available() else exit(1)"
     - name: Run pytest
       run: |
-        pytest --pyargs watertap -k 'not nf_dspmde.nf_ui'
+        pytest --pyargs watertap -k 'not (nf_dspmde.nf_ui or nf_dspmde.nf_with_bypass_ui)'
diff --git a/docs/how_to_guides/how_to_use_a_property_model.rst b/docs/how_to_guides/how_to_use_a_property_model.rst
@@ -70,6 +70,12 @@ A portion of the displayed output is shown below.
 
 .. testoutput::
 
+   WARNING: model contains export suffix 'fs.state_block[0].scaling_factor' that
+   contains 4 component keys that are not exported as part of the NL file.
+   Skipping.
+   WARNING: model contains export suffix 'fs.state_block[0].scaling_factor' that
+   contains 4 component keys that are not exported as part of the NL file.
+   Skipping.
    Block fs.state_block[0]
 
      Variables:

diff --git a/setup.py b/setup.py
@@ -28,7 +28,7 @@
     # update with a tag from the nawi-hub/idaes-pse
     # when a version of IDAES newer than the latest stable release from PyPI
     # will become needed for the watertap development
-    "idaes-pse==2.1.0",
+    "idaes-pse @ git+https://github.com/watertap-org/[email protected]",
 ]
 
 # Arguments marked as "Required" below must be included for upload to PyPI.

diff --git a/watertap/core/plugins/solvers.py b/watertap/core/plugins/solvers.py
@@ -11,7 +11,6 @@
 #################################################################################
 
 import pyomo.environ as pyo
-from pyomo.opt import WriterFactory
 from pyomo.core.base.block import _BlockData
 from pyomo.core.kernel.block import IBlock
 from pyomo.solvers.plugins.solvers.IPOPT import IPOPT
@@ -25,7 +24,6 @@
 from idaes.logger import getLogger
 
 _log = getLogger("watertap.core")
-_default_nl_writer = WriterFactory.get_class("nl")
 
 
 @pyo.SolverFactory.register(
@@ -56,9 +54,6 @@ def _presolve(self, *args, **kwds):
         if "constr_viol_tol" not in self.options:
             self.options["constr_viol_tol"] = 1e-08
 
-        # temporarily switch to nl_v1 writer
-        WriterFactory.register("nl")(WriterFactory.get_class("nl_v1"))
-
         if not self._is_user_scaling():
             self._cleanup_needed = False
             return super()._presolve(*args, **kwds)
@@ -152,7 +147,6 @@ def _presolve(self, *args, **kwds):
             raise
 
     def _cleanup(self):
-        WriterFactory.register("nl")(_default_nl_writer)
         if self._cleanup_needed:
             self._reset_scaling_factors()
             self._reset_bounds()

diff --git a/watertap/core/plugins/tests/test_solvers.py b/watertap/core/plugins/tests/test_solvers.py
@@ -14,7 +14,6 @@
 import pyomo.environ as pyo
 import idaes.core.util.scaling as iscale
 
-from pyomo.opt import WriterFactory
 from pyomo.solvers.plugins.solvers.IPOPT import IPOPT
 from pyomo.common.errors import ApplicationError
 from idaes.core.util.scaling import (
@@ -24,8 +23,6 @@
 from idaes.core.solvers import get_solver
 from watertap.core.plugins.solvers import IpoptWaterTAP
 
-_default_nl_writer = WriterFactory.get_class("nl")
-
 
 class TestIpoptWaterTAP:
     @pytest.fixture(scope="class")
@@ -63,11 +60,6 @@ def _test_bounds(self, m):
     def s(self):
         return pyo.SolverFactory("ipopt-watertap")
 
-    @pytest.mark.unit
-    def test_nl_writer_held_harmless(self, m, s):
-        s.solve(m, tee=True)
-        assert _default_nl_writer == WriterFactory.get_class("nl")
-
     @pytest.mark.unit
     def test_pyomo_registration(self, s):
         assert s.__class__ is IpoptWaterTAP

diff --git a/watertap/edb/data/base.json b/watertap/edb/data/base.json
@@ -16,7 +16,7 @@
       "temperature": [
         273.15,
         300,
-        650
+        647
       ],
       "pressure": [
         50000,

diff --git a/watertap/edb/data/component.json b/watertap/edb/data/component.json
@@ -116,7 +116,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -542.83,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -208,7 +208,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -677.1,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -538,7 +538,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -1292.1,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -764,7 +764,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -240.1,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -1132,7 +1132,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -1277.4,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -1178,7 +1178,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -909.2,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -1853,7 +1853,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -48.5,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -1899,7 +1899,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -229.4,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -1945,7 +1945,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -446.7,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -1991,7 +1991,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -830.0,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -2040,7 +2040,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -638.5,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -2133,7 +2133,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -466.8,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -2179,7 +2179,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -1344,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],
@@ -2228,7 +2228,7 @@
       "enth_mol_form_liq_comp_ref": [
         {
           "v": -1072,
-          "u": "J/mol",
+          "u": "kJ/mol",
           "i": 0
         }
       ],

diff --git a/watertap/examples/chemistry/chem_scaling_utils.py b/watertap/examples/chemistry/chem_scaling_utils.py
@@ -16,11 +16,16 @@
 from idaes.core.util import scaling as iscale
 from pyomo.environ import value
 
-__author__ = "Austin Ladshaw"
+from idaes.models.properties.modular_properties.reactions.equilibrium_forms import (
+    power_law_equil,
+    solubility_product,
+)
+
+__author__ = "Austin Ladshaw, Xinhong Liu"
 
 ## Helper function for setting eps values associated with solubility_product functions
 # NOTE: Function does nothing if no solubility reactions are present
-def _set_eps_vals(rxn_params, rxn_config, factor=1e-2, max_k_eq_ref=1e-16):
+def _set_eps_vals(rxn_params, rxn_config, factor=1e-2, max_k_eq_ref=1e-12):
     # For solubility reactions, have to set the eps value
     if hasattr(rxn_params, "equilibrium_reaction_idx"):
         for rid in rxn_params.equilibrium_reaction_idx:
@@ -38,7 +43,7 @@ def _set_eps_vals(rxn_params, rxn_config, factor=1e-2, max_k_eq_ref=1e-16):
 
 
 ## Helper function for setting scaling factors for equilibrium reactions
-def _set_equ_rxn_scaling(unit, rxn_config, min_k_eq_ref=1e-3):
+def _set_equ_rxn_scaling(unit, rxn_params, rxn_config, min_k_eq_ref=1e-3):
     # Add scaling factors for reactions (changes depending on if it is a log form or not)
     for i in unit.control_volume.equilibrium_reaction_extent_index:
         # i[0] = time, i[1] = reaction
@@ -50,9 +55,44 @@ def _set_equ_rxn_scaling(unit, rxn_config, min_k_eq_ref=1e-3):
         iscale.set_scaling_factor(
             unit.control_volume.equilibrium_reaction_extent[0.0, i[1]], 10 / scale
         )
+
+        # Add scale for constraints in log form
+        log_scale = min(min_k_eq_ref, 1e-3)
+        # Scale keq calculation from keq_ref
         iscale.constraint_scaling_transform(
-            unit.control_volume.reactions[0.0].equilibrium_constraint[i[1]], 0.1
-        )
+            unit.control_volume.reactions[0.0].log_k_eq_constraint[i[1]],
+            1 * scale / log_scale,
+        )
+
+        if (
+            rxn_config["equilibrium_reactions"][i[1]]["equilibrium_form"]
+            is solubility_product
+            or rxn_config["equilibrium_reactions"][i[1]]["equilibrium_form"]
+            is power_law_equil
+        ):
+            if hasattr(rxn_params.component("reaction_" + i[1]), "eps"):
+                iscale.constraint_scaling_transform(
+                    unit.control_volume.reactions[0.0].equilibrium_constraint[i[1]],
+                    10 / scale,
+                )
+            else:
+                iscale.constraint_scaling_transform(
+                    unit.control_volume.reactions[0.0].equilibrium_constraint[i[1]],
+                    1 / scale,
+                )
+
+        else:
+            # Solubility_product with eps has different order of magnitude compare to other equilibrium constraints
+            if hasattr(rxn_params.component("reaction_" + i[1]), "eps"):
+                iscale.constraint_scaling_transform(
+                    unit.control_volume.reactions[0.0].equilibrium_constraint[i[1]],
+                    1 * scale / log_scale,
+                )
+            else:
+                iscale.constraint_scaling_transform(
+                    unit.control_volume.reactions[0.0].equilibrium_constraint[i[1]],
+                    0.1 * scale / log_scale,
+                )
 
 
 ## Helper function for setting scaling factors for inherent reactions
@@ -99,7 +139,7 @@ def _set_mat_bal_scaling_FpcTP(unit, min_flow_mol_phase_comp=1e-3):
             unit.control_volume.properties_out[0.0].mole_frac_comp[i[1]], 10 / scale
         )
         iscale.set_scaling_factor(
-            unit.control_volume.properties_out[0.0].mole_frac_phase_comp[i], 10 / scale
+            unit.control_volume.properties_out[0.0].mole_frac_phase_comp[i], 100 / scale
         )
         iscale.set_scaling_factor(
             unit.control_volume.properties_out[0.0].flow_mol_phase_comp[i], 10 / scale
@@ -124,7 +164,7 @@ def _set_mat_bal_scaling_FTPx(unit, min_mole_frac_comp=1e-3):
             unit.control_volume.properties_out[0.0].mole_frac_comp[i[1]], 10 / scale
         )
         iscale.set_scaling_factor(
-            unit.control_volume.properties_out[0.0].mole_frac_phase_comp[i], 10 / scale
+            unit.control_volume.properties_out[0.0].mole_frac_phase_comp[i], 100 / scale
         )
         iscale.set_scaling_factor(
             unit.control_volume.properties_out[0.0].flow_mol_phase_comp[i], 10 / scale
@@ -156,12 +196,12 @@ def _set_ene_bal_scaling(unit):
         )
         max_enth_mol_phase = max(val, max_enth_mol_phase)
         iscale.set_scaling_factor(
-            unit.control_volume.properties_in[0.0]._enthalpy_flow_term[phase], 10 / val
+            unit.control_volume.properties_in[0.0]._enthalpy_flow_term[phase], 1 / val
         )
         iscale.set_scaling_factor(
-            unit.control_volume.properties_out[0.0]._enthalpy_flow_term[phase], 10 / val
+            unit.control_volume.properties_out[0.0]._enthalpy_flow_term[phase], 1 / val
         )
 
     iscale.constraint_scaling_transform(
-        unit.control_volume.enthalpy_balances[0.0], 10 / max_enth_mol_phase
+        unit.control_volume.enthalpy_balances[0.0], 1 / max_enth_mol_phase
     )
diff --git a/watertap/examples/chemistry/tests/test_chlorination.py b/watertap/examples/chemistry/tests/test_chlorination.py
@@ -806,7 +806,7 @@ def test_scaling(self, chlorination_obj):
         model = chlorination_obj
 
         _set_inherent_rxn_scaling(model.fs.unit, thermo_config)
-        _set_equ_rxn_scaling(model.fs.unit, reaction_config)
+        _set_equ_rxn_scaling(model.fs.unit, model.fs.rxn_params, reaction_config)
         _set_mat_bal_scaling_FTPx(model.fs.unit)
         _set_ene_bal_scaling(model.fs.unit)