Merge branch 'VMD' of https://github.com/ElmiraShamlou/watertap into VMD

.github/workflows/checks.yml

@@ -119,7 +119,7 @@ jobs:
         pip show idaes-pse
         echo '::endgroup::'
         echo '::group::Output of "idaes get-extensions" command'
-        idaes get-extensions --verbose
+        idaes get-extensions --extra petsc --verbose
         echo '::endgroup::'
     - name: Add coverage report pytest options
       if: matrix.coverage
@@ -218,7 +218,7 @@ jobs:
         pip show idaes-pse
         echo '::endgroup::'
         echo '::group::Output of "idaes get-extensions" command'
-        idaes get-extensions --verbose
+        idaes get-extensions --extra petsc --verbose
         echo '::endgroup::'
     - name: Run pytest
       run: |
@@ -263,7 +263,7 @@ jobs:
         pip show idaes-pse
         echo '::endgroup::'
         echo '::group::Output of "idaes get-extensions" command'
-        idaes get-extensions --verbose
+        idaes get-extensions --extra petsc --verbose
         echo '::endgroup::'
     - name: Install Jupyter kernel
       run: |

docs/conf.py

@@ -35,9 +35,9 @@
 author = "NAWI"
 
 # The full version, including alpha/beta/rc tags
-release = "1.1.dev0"
+release = "1.2.dev0"
 # The short X.Y version
-version = "1.1.dev0"
+version = "1.2.dev0"
 # -- General configuration ---------------------------------------------------
 
 

docs/getting_started.rst

@@ -21,7 +21,7 @@ Create a Conda environment (in this example, named ``watertap``) where WaterTAP
 
 .. code-block:: shell
 
-   conda create --name watertap --yes python=3.8 pip=21.1
+   conda create --name watertap --yes python=3.11
 
 Activate the ``watertap`` environment using the command given below. If the environment was activated successfully, the environment's name will be displayed in the terminal prompt such as ``(watertap) project-directory $``.
 
@@ -58,7 +58,7 @@ Create a Conda environment (in this example, named ``watertap``) where WaterTAP
 
 .. code-block:: shell
 
-   conda create --name watertap --yes python=3.8 pip=21.1
+   conda create --name watertap --yes python=3.11
 
 Activate the ``watertap`` environment using the command given below. If the environment was activated successfully, the environment's name will be displayed in the terminal prompt such as ``(watertap) project-directory $``.
 
@@ -143,7 +143,7 @@ Create a Conda environment (in this example, named ``watertap-dev``) where Water
 
 .. code-block:: shell
 
-   conda create --name watertap-dev --yes python=3.8 pip=21.1 && conda activate watertap-dev
+   conda create --name watertap-dev --yes python=3.11 && conda activate watertap-dev
 
 Clone the WaterTAP repository to your local development machine using ``git clone``, then enter the newly created ``watertap`` subdirectory:
 

docs/technical_reference/flowsheets/extended_BSM2.rst

@@ -193,8 +193,6 @@ Additional Variables
    "Reactor 7 oxygen mass transfer coefficient",":math:`KLa_{R7}`", "240", ":math:`\text{hr}^{-1}`"
    "Dissolved oxygen concentration at equilibrium",":math:`S_{O, eq}`", "8e-3", ":math:`\text{hr}^{-1}`"
 
-
-
 Additional Constraints
 ----------------------
 

docs/technical_reference/property_models/mc_aq_sol.rst

@@ -70,7 +70,7 @@ Parameters
 .. csv-table::
  :header: "Description", "Symbol", "Parameter", "Index", "Units"
 
- "Component molecular weight :sup:`1`", ":math:`m_N`", "mw_comp", "[j]", ":math:`\text{kg mol}^{-1}`"
+ "Component molecular weight :sup:`1`", ":math:`MW`", "mw_comp", "[j]", ":math:`\text{kg mol}^{-1}`"
  "Stokes radius of solute", ":math:`r_h`", "radius_stokes_comp", "[j]", ":math:`\text{m}`"
  "Molar volume of solute", ":math:`V`", "molar_volume_phase_comp", "[p, j]", ":math:`\text{m}^3 \text{ mol}^{-1}`"
  "Dynamic viscosity", ":math:`\mu`", "visc_d_phase", "[p]", ":math:`\text{Pa s}`"
@@ -112,7 +112,11 @@ Properties
    "Debye-Huckel constant A", ":math:`A`", "deby_huckel_constant", "none", ":math:`\text{dimensionless}`"
    "Ionic Strength", ":math:`I`", "ionic_strength_molal", "none", ":math:`\text{mol kg}^{-1}`"
    "Mass diffusivity of solute", ":math:`D`", "diffus_phase_comp", "[p, j]", ":math:`\text{m}^2 \text{ s}^{-1}`"
-
+   "Specific enthalpy", ":math:`\widehat{H}`", "enth_mass_phase", "[p]", ":math:`\text{J/kg}`"
+   "Enthalpy flow", ":math:`H`", "enth_flow", "None", ":math:`\text{J/s}`"
+   "Saturation pressure", ":math:`P_v`", "pressure_sat", "None", ":math:`\text{Pa}`"
+   "Total hardness as CaCO3",":math:`TH`","total_hardness", "None", ":math:`\text{mg/L}`"
+   "Total dissolved solids",":math:`TDS`","total_dissolved_solids", "None", ":math:`\text{mg/L}`"
 
 
 Relationships
@@ -137,7 +141,13 @@ Relationships
    "Phase electrical conductivity", ":math:`\lambda=\Lambda\sum_{j\in cation}{\left|z_j\right|n_j}`"
    "Debye-Huckel constant", ":math:`A=\frac{\left(2 \pi N_A\right)^{0.5}}{log(10)} \left(\frac{\textbf{e}^2}{4 \pi \epsilon \epsilon_0 kT}\right)^{\frac{3}{2}}`"
    "Ionic strength", ":math:`I=0.5\sum_{j\in ion}{z_j^2b_j}`"
-   "Component mass diffusivity :sup:`5`", ":math:`D\text{ specified in data argument}` or :math:`D \text{ }[\text{m}^2 \text{ s}^{-1}]=\frac{\chi_{1}}{(\mu \text{ }[\text{cP}])^{\chi_{2}}(V \text{ }[\text{cm}^3 \text{ mol}^{-1}])^{\chi_{3}}}`"
+   "Component mass diffusivity :sup:`5`", ":math:`D\text{ specified in data argument}` or :math:`D \text{ }=\frac{\chi_{1}}{(\mu \text{ }[\text{cP}])^{\chi_{2}}(V \text{ }[\text{cm}^3 \text{ mol}^{-1}])^{\chi_{3}}}`"
+   "Specific enthalpy", "Equations 25-27 in Nayar et al. (2016)"
+   "Enthalpy flow", ":math:`H = \sum_{j} M_j \cdotp \widehat{H}`"
+   "Saturation pressure", "Equations 5 and 6 in Nayar et al. (2016)"
+   "Total hardness as CaCO3",":math:`TH = \sum_{j \in \text{polyvalent cation set}} {n_j z_j} \frac{MW_{CaCO3}}{z_{CaCO3}}`"
+   "Total dissolved solids",":math:`TDS = \sum_{j \in \text{ion set}} m_j`"
+
 
 .. note::
 
@@ -166,7 +176,7 @@ Physical/chemical constants
 
 Scaling
 -------
-A comprehensive scaling factor calculation method is coded in this property package.  Among the state variables (:math:`N, T, \text{and }  p`), default scaling factors for :math:`T` and :math:`p` were set and do not need users' input, while, for :math:`N`, usually require a user input via an interface. The coding interface to set defalut scaling factor for :math:`N` and call the scaling calculation for other variables is the following. 
+A comprehensive scaling factor calculation method is coded in this property package.  Among the state variables (:math:`N, T, \text{and }  p`), default scaling factors for :math:`T` and :math:`p` were set and do not need users' input, while, for :math:`N`, usually require a user input via an interface. The coding interface to set default scaling factor for :math:`N` and call the scaling calculation for other variables is the following. 
 
 .. code-block::
 

docs/technical_reference/property_models/seawater.rst

@@ -51,18 +51,14 @@ Properties
    "Latent heat of vaporization", ":math:`h_{vap}`", "dh_vap_mass", "None", ":math:`\text{J/kg}`"
    "Diffusivity", ":math:`D`", "diffus_phase_comp", "[p]", ":math:`\text{m}^2\text{/s}`"
    "Boiling point elevation", ":math:`BPE`", "boiling_point_elevation_phase", "[p]", ":math:`\text{K}`"
-
-
-**The properties make use of the average molecular weight of sea salt, ≈ 31.40 g/mol, reported in the Reference-Composition Salinity Scale (Millero et al., 2008)  to convert to moles.**
-
-.. csv-table::
-   :header: "Description", "Symbol", "Variable", "Index", "Units"
-
    "Component mole flowrate", ":math:`N_j`", "flow_mol_phase_comp", "[p, j]", ":math:`\text{mole/s}`"
    "Component mole fraction", ":math:`y_j`", "mole_frac_phase_comp", "[p, j]", ":math:`\text{dimensionless}`" 
    "Molality", ":math:`Cm`", "molality_phase_comp", "['TDS']", ":math:`\text{mole/kg}`"
    "Osmotic pressure", ":math:`\pi`", "pressure_osm_phase", "None", ":math:`\text{Pa}`"
 
+**The properties make use of the average molecular weight of sea salt, ≈ 31.40 g/mol, reported in the Reference-Composition Salinity Scale (Millero et al., 2008)  to convert to moles.**
+
+
 Relationships
 -------------
 .. csv-table::
@@ -87,8 +83,6 @@ Relationships
    "Diffusivity", "Equation 6 in Bartholomew et al. (2019)"
    "Boiling point elevation", "Equation 36 in Sharqawy et al. (2010)"
 
-
-
 Note: Osmotic pressure calculation (based on equation 48 in Nayar et al. (2016)) uses the density of water as a function of temperature (:math:`\rho_w`) and the ideal gas constant (:math:`R\text{, 8.314 J/mol}\cdotp\text{K}`), in addition to previously defined variables.
 
 Scaling

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==2.6.0rc0",
+    "idaes-pse==2.6.0",
 ]
 
 # Arguments marked as "Required" below must be included for upload to PyPI.
@@ -37,7 +37,7 @@
 setup(
     name="watertap",
     url="https://github.com/watertap-org/watertap",
-    version="1.1.dev0",
+    version="1.2.dev0",
     description="WaterTAP modeling library",
     long_description=long_description,
     long_description_content_type="text/markdown",

tutorials/parameter_sweep_demo.ipynb

@@ -24,6 +24,26 @@
     "*10/12/2023*\n"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "id": "cc2d54f8",
+   "metadata": {},
+   "source": [
+    "Please cite this notebook as\n",
+    "\n",
+    "```bibtex\n",
+    "@misc{howtouse_parameter_sweep,\n",
+    "    title = \"Getting Started with the WaterTAP Parameter Sweep Tool (Citation Only)\",\n",
+    "    keywords = \"eagle, IDAES, NAWI, parallel programming, parameter sweep, pyomo, sampling, water treatment, WaterTAP\",\n",
+    "    author = \"Kinshuk Panda and Ben Knueven and Alexander Dudchenko and Ethan Young and Jeffrey Allen and Samuel Helman\",\n",
+    "    year = \"2023\",\n",
+    "    language = \"American English\",\n",
+    "    series = \"Presented at the Advanced Process Systems Engineering Stakeholder Summit, 11-12 October 2023, Falls Church, Virginia\",\n",
+    "    type = \"Other\",\n",
+    "}\n",
+    "```"
+   ]
+  },
   {
    "cell_type": "markdown",
    "id": "a7a1d0df",

watertap/core/membrane_channel_base.py

@@ -108,7 +108,7 @@ class FrictionFactor(Enum):
     "dynamic",
     ConfigValue(
         default=False,
-        domain=In([False]),
+        domain=Bool,
         description="Dynamic model flag - must be False",
         doc="""Indicates whether this model will be dynamic or not.
 **default** - False. Membrane units do not yet support dynamic
@@ -120,7 +120,7 @@ class FrictionFactor(Enum):
     "has_holdup",
     ConfigValue(
         default=False,
-        domain=In([False]),
+        domain=Bool,
         description="Holdup construction flag - must be False",
         doc="""Indicates whether holdup terms should be constructed or not.
 **default** - False. Membrane units do not have defined volume, thus
@@ -1011,7 +1011,17 @@ def calculate_scaling_factors(self):
 
 # helper for validating configuration arguments for this CV
 def validate_membrane_config_args(unit):
-
+    if unit.config.dynamic and unit.config.has_holdup:
+        if not (
+            (unit.config.pressure_change_type != PressureChangeType.fixed_per_stage)
+            or (
+                unit.config.mass_transfer_coefficient
+                == MassTransferCoefficient.calculated
+            )
+        ):
+            raise ConfigurationError(
+                f"dynamics=True and has_holdup=True will not work while pressure_change_type={unit.config.pressure_change_type} and mass_tranfer_coefficient={unit.config.mass_transfer_coefficient}\n. To enable dynamics, choose any other configuration option for pressure_change_type or mass_transfer_coefficient."
+            )
     if (
         unit.config.pressure_change_type is not PressureChangeType.fixed_per_stage
         and unit.config.has_pressure_change is False

watertap/core/plugins/solvers.py

@@ -394,6 +394,13 @@ def __init__(self, **kwds):
 
         self._value_cache = pyo.ComponentMap()
 
+    def __getattr__(self, attr):
+        # if not available here, ask the base_solver
+        try:
+            return getattr(pyo.SolverFactory(self._base_solver), attr)
+        except AttributeError:
+            raise
+
     def restore_initial_values(self, blk):
         for var in blk.component_data_objects(pyo.Var, descend_into=True):
             var.set_value(self._value_cache[var], skip_validation=True)

watertap/costing/tests/test_costing_base.py

@@ -12,10 +12,12 @@
 
 import pytest
 
+from pyomo.util.check_units import assert_units_consistent
 import pyomo.environ as pyo
 import idaes.core as idc
 
 from watertap.costing.watertap_costing_package import WaterTAPCosting
+import watertap.flowsheets.lsrro.lsrro as lsrro
 
 
 @pytest.mark.component
@@ -134,3 +136,52 @@ def test_watertap_costing_package():
     m.fs.costing.capital_recovery_factor.fix()
     # no error, wacc, capital_recovery_factor fixed
     m.fs.costing.initialize()
+
+
+@pytest.mark.component
+def test_breakdowns():
+    m = lsrro.build()
+
+    m.fs.BoosterPumps[:].control_volume.work[0.0].value = 42e6
+    m.fs.EnergyRecoveryDevices[:].control_volume.work[0.0].value = -42e6
+
+    m.fs.costing.add_specific_electrical_carbon_intensity(
+        m.fs.product.properties[0].flow_vol
+    )
+
+    assert_units_consistent(m)
+
+    m.fs.costing.initialize()
+
+    total_LCOW = pyo.value(m.fs.costing.LCOW)
+
+    summed_aggregates = pyo.value(
+        sum(m.fs.costing.LCOW_aggregate_direct_capex.values())
+        + sum(m.fs.costing.LCOW_aggregate_indirect_capex.values())
+        + sum(m.fs.costing.LCOW_aggregate_fixed_opex.values())
+        + sum(m.fs.costing.LCOW_aggregate_variable_opex.values())
+        # electricity is counted both in the aggregate variable opex
+        # per unit and per flow, so it is double-counted in this sum
+        - m.fs.costing.LCOW_aggregate_variable_opex["electricity"]
+    )
+    assert pytest.approx(total_LCOW) == summed_aggregates
+
+    summed_components = pyo.value(
+        sum(m.fs.costing.LCOW_component_direct_capex.values())
+        + sum(m.fs.costing.LCOW_component_indirect_capex.values())
+        + sum(m.fs.costing.LCOW_component_fixed_opex.values())
+        + sum(m.fs.costing.LCOW_component_variable_opex.values())
+    )
+    assert pytest.approx(total_LCOW) == summed_components
+
+    sec = pyo.value(m.fs.costing.specific_energy_consumption)
+    summed_sec = pyo.value(
+        sum(m.fs.costing.specific_energy_consumption_component.values())
+    )
+    assert pytest.approx(sec) == summed_sec
+
+    seci = pyo.value(m.fs.costing.specific_electrical_carbon_intensity)
+    summed_seci = pyo.value(
+        sum(m.fs.costing.specific_electrical_carbon_intensity_component.values())
+    )
+    assert pytest.approx(seci) == summed_seci