0.46.0 release

BioSTEAMDevelopmentGroup · Nov 6, 2024 · efd191a · efd191a
1 parent 69ec92b
commit efd191a
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diff --git a/setup.py b/setup.py
@@ -11,7 +11,7 @@
     name='thermosteam',
     packages=['thermosteam'],
     license='MIT',
-    version='0.45.0',
+    version='0.46.0',
     description="BioSTEAM's Premier Thermodynamic Engine",
     long_description=open('README.rst', encoding='utf-8').read(),
     author='Yoel Cortes-Pena',

diff --git a/tests/test_network.py b/tests/test_network.py
@@ -24,15 +24,15 @@ class Split(tmo.AbstractUnit):
 
     # Test ins size not fixed
     M.ins[0].disconnect_sink()
-    assert len(M.ins) == 1 and isinstance(M.ins[0], tmo.AbstractStream)
+    assert len(M.ins) == 2 and isinstance(M.ins[0], tmo.AbstractMissingStream) and isinstance(M.ins[1], tmo.AbstractStream)
 
     # Test ins size fixed
     S.ins[0].disconnect_sink()
     assert len(S.ins) == 1 and isinstance(S.ins[0], tmo.AbstractMissingStream)
 
     # Test outs size not fixed
     S.outs[0].disconnect_source()
-    assert len(S.outs) == 1 and isinstance(S.outs[0], tmo.AbstractStream)
+    assert len(S.outs) == 2 and isinstance(S.outs[0], tmo.AbstractMissingStream) and isinstance(S.outs[1], tmo.AbstractStream)
 
 
 if __name__ == '__main__':

diff --git a/tests/test_reaction.py b/tests/test_reaction.py
@@ -265,130 +265,139 @@ def test_reactive_phase_equilibrium_no_kinetics():
     )
 
 # TODO: Fix kinetics!
-# def test_reactive_phase_equilibrium_with_kinetics():
-#     import thermosteam as tmo
-#     from math import exp
-#     from numpy.testing import assert_allclose
-#     tmo.settings.set_thermo(['EthylLactate', 'LacticAcid', 'H2O', 'Ethanol'], cache=True)
+def test_reactive_phase_equilibrium_with_kinetics():
+    import thermosteam as tmo
+    from math import exp
+    from numpy.testing import assert_allclose
+    tmo.settings.set_thermo(['EthylLactate', 'LacticAcid', 'H2O', 'Ethanol'], cache=True)
 
-#     class Esterification(tmo.KineticReaction):
+    class Esterification(tmo.KineticReaction):
 
-#         def volume(self, stream):
-#             return 0.01 # Kg of catalyst
+        def volume(self, stream):
+            return 0.001 # Kg of catalyst
 
-#         def rate(self, stream):
-#             T = stream.T
-#             if T > 370: return 0 # Prevents multiple steady states.
-#             R = tmo.constants.R
-#             kf = 6.52e3 * exp(-4.8e4 / (R * T))
-#             kr = 2.72e3 * exp(-4.8e4 / (R * T))
-#             LaEt, La, H2O, EtOH = stream.mol / stream.F_mol
-#             return 3600 * (kf * La * EtOH - kr * LaEt * H2O) # kmol / kg-catalyst / hr
-
-#     rxn = Esterification('LacticAcid + Ethanol -> H2O + EthylLactate', reactant='LacticAcid')
-#     stream = tmo.Stream(
-#         H2O=2, Ethanol=5, LacticAcid=1, T=355,
-#     )
-#     mol_original = stream.mol
-#     F_mass = stream.F_mass
-#     stream.vle(T=360, P=101325, liquid_conversion=rxn)
-#     liq_new = tmo.Stream(flow=stream.imol['l'].copy())
-#     dliq = rxn.conversion(liq_new)
-#     assert_allclose(stream.F_mass, F_mass)
-#     assert_allclose(stream.mol, mol_original + dliq, rtol=1e-6)
-#     rxn(stream)
-#     assert_allclose(
-#         stream.mol,
-#         [0.0015876828181456534,
-#          0.9984123171818543,
-#          2.001587682818146,
-#          4.998412317181854],
-#         atol=1e-3,
-#         rtol=1e-3,
-#     )
-#     stream = tmo.Stream(
-#         H2O=2, Ethanol=5, LacticAcid=1, T=355,
-#     )
-#     T = 360
-#     P = 101325
-#     stream.vle(T=T, P=P, liquid_conversion=rxn)
-#     assert_allclose(
-#         stream.imol['l'],
-#         [0.026512250430257022,
-#          0.9451332614822996,
-#          0.8872670426652305,
-#          1.7832800372000892],
-#         rtol=1e-3,
-#         atol=1e-3,
-#     )
-#     assert_allclose(
-#         stream.imol['g'],
-#         [0.0, 0.028354488087443397, 1.1392452077650264, 3.1902077123696535],
-#         rtol=1e-3,
-#         atol=1e-3,
-#     )
-#     V = stream.vapor_fraction
-#     H = stream.H + stream.Hf
-#     stream = tmo.Stream(
-#         H2O=2, Ethanol=5, LacticAcid=1, T=T,
-#     )
-#     stream.vle(V=V, P=P, liquid_conversion=rxn)
-#     assert_allclose(
-#         stream.imol['l'],
-#         [0.0265122504353963,
-#          0.9451332614841681,
-#          0.8872670426420364,
-#          1.7832800356800504],
-#         rtol=1e-3,
-#         atol=1e-3,
-#     )
-#     assert_allclose(
-#         stream.imol['g'],
-#         [0.0, 0.028354488080435617, 1.13924520779336, 3.1902077138845533],
-#         rtol=1e-3,
-#         atol=1e-3,
-#     )
-#     stream = tmo.Stream(
-#         H2O=2, Ethanol=5, LacticAcid=1, T=T,
-#     )
-#     stream.vle(V=V, T=T, liquid_conversion=rxn)
-#     assert_allclose(
-#         stream.imol['l'],
-#         [0.026512250408482565,
-#          0.9451332615716925,
-#          0.8872670442912585,
-#          1.7832800377855502],
-#         rtol=1e-3,
-#         atol=1e-3,
-#     )
-#     assert_allclose(
-#         stream.imol['g'],
-#         [0.0, 0.02835448801982482, 1.1392452061172242, 3.190207711805967],
-#         rtol=1e-3,
-#         atol=1e-3,
-#     )
-#     stream = tmo.Stream(
-#         H2O=2, Ethanol=5, LacticAcid=1, T=T,
-#     )
-#     stream.vle(H=H, P=P, liquid_conversion=rxn)
-#     assert_allclose(
-#         stream.imol['l'],
-#         [0.026512250412710874,
-#          0.945133261339238,
-#          0.8872670433265364,
-#          1.7832800367594983],
-#         rtol=1e-3,
-#         atol=1e-3,
-#     )
-#     assert_allclose(
-#         stream.imol['g'],
-#         [4.9752893699702054e-12,
-#          0.0283544882430759,
-#          1.1392452070911496,
-#          3.190207712822816],
-#         rtol=1e-3,
-#         atol=1e-3,
-#     )
+        def rate(self, stream):
+            T = stream.T
+            if T > 370: return 0 # Prevents multiple steady states.
+            R = tmo.constants.R
+            kf = 6.52e3 * exp(-4.8e4 / (R * T))
+            kr = 2.72e3 * exp(-4.8e4 / (R * T))
+            LaEt, La, H2O, EtOH = stream.mol / stream.F_mol
+            return 3600 * (kf * La * EtOH - kr * LaEt * H2O) # kmol / kg-catalyst / hr
+
+    rxn = Esterification('LacticAcid + Ethanol -> H2O + EthylLactate', reactant='LacticAcid')
+    stream = tmo.Stream(
+        H2O=2, Ethanol=5, LacticAcid=1, T=355,
+    )
+    mol_original = stream.mol
+    F_mass = stream.F_mass
+    stream.vle(T=360, P=101325, liquid_conversion=rxn)
+    liq_new = tmo.Stream(flow=stream.imol['l'].copy(), T=360, P=101325)
+    dliq = rxn.conversion(liq_new)
+    assert_allclose(stream.F_mass, F_mass)
+    assert_allclose(stream.mol, mol_original + dliq, atol=1e-2, rtol=1e-6)
+    rxn(stream)
+    assert_allclose(
+        stream.mol,
+        [0.0027372232703874026,
+         0.9972627767296126,
+         2.0027372232703873,
+         4.997262776729612],
+        atol=1e-3,
+        rtol=1e-3,
+    )
+    stream = tmo.Stream(
+        H2O=2, Ethanol=5, LacticAcid=1, T=355,
+    )
+    T = 360
+    P = 101325
+    stream.vle(T=T, P=P, liquid_conversion=rxn)
+    assert_allclose(
+        stream.imol['l'],
+        [0.0025656299861595427,
+         0.9953743460341485,
+         0.8534956958780036,
+         1.814963260010252],
+        rtol=1e-3,
+        atol=1e-3,
+    )
+    assert_allclose(
+        stream.imol['g'],
+        [0.0001715932842278598,
+         0.0018884306954640294,
+         1.1492415273923837,
+         3.18229951671936],
+        rtol=1e-3,
+        atol=1e-3,
+    )
+    V = stream.vapor_fraction
+    H = stream.H + stream.Hf
+    stream = tmo.Stream(
+        H2O=2, Ethanol=5, LacticAcid=1, T=T,
+    )
+    stream.vle(V=V, P=P, liquid_conversion=rxn)
+    assert_allclose(
+        stream.imol['l'],
+        [0.002565629805882328,
+         0.9953743462470112,
+         0.853495772294828,
+         1.8149631824466637],
+        rtol=1e-3,
+        atol=1e-3,
+    )
+    assert_allclose(
+        stream.imol['g'],
+        [0.0001715933162454465,
+         0.0018884306308610292,
+         1.1492414508272997,
+         3.1822995944312087],
+        rtol=1e-3,
+        atol=1e-3,
+    )
+    stream = tmo.Stream(
+        H2O=2, Ethanol=5, LacticAcid=1, T=T,
+    )
+    stream.vle(V=V, T=T, liquid_conversion=rxn)
+    assert_allclose(
+        stream.imol['l'],
+        [0.0025656303993929954,
+         0.9953743433287133,
+         0.853495226089156,
+         1.814961876362787],
+        rtol=1e-3,
+        atol=1e-3,
+    )
+    assert_allclose(
+        stream.imol['g'],
+        [0.0001715935470026392,
+         0.0018884327248910547,
+         1.1492419978572395,
+         3.1823008996908175],
+        rtol=1e-3,
+        atol=1e-3,
+    )
+    stream = tmo.Stream(
+        H2O=2, Ethanol=5, LacticAcid=1, T=T,
+    )
+    stream.vle(H=H, P=P, liquid_conversion=rxn)
+    assert_allclose(
+        stream.imol['l'],
+        [0.0025656298107399112,
+         0.995374346155454,
+         0.853495769770851,
+         1.814963176478684],
+        rtol=1e-3,
+        atol=1e-3,
+    )
+    assert_allclose(
+        stream.imol['g'],
+        [0.00017159331767585686,
+         0.0018884307161302612,
+         1.149241453357565,
+         3.1822996003929],
+        rtol=1e-3,
+        atol=1e-3,
+    )
 
 
 def test_repr():
@@ -420,5 +429,5 @@ def test_repr():
     test_reaction_enthalpy_balance()
     test_reaction_enthalpy_with_phases()
     test_reactive_phase_equilibrium_no_kinetics()
-    # test_reactive_phase_equilibrium_with_kinetics()
+    test_reactive_phase_equilibrium_with_kinetics()
     test_repr()
diff --git a/thermosteam/__init__.py b/thermosteam/__init__.py
@@ -31,7 +31,7 @@
 #     update_module(chemicals, numba)
 # use_numba_chemicals()
 # del use_numba_chemicals
-__version__ = "0.45.0"
+__version__ = "0.46.0"
 
 from . import thermo
 del thermo

diff --git a/thermosteam/_stream.py b/thermosteam/_stream.py
@@ -437,12 +437,12 @@ def _create_material_balance_equations(self):
     def _create_energy_departure_equations(self):
         return [i() for i in self.energy_equations]
 
-    def _update_energy_departure_coefficient(self, coefficients, temperature_only):
+    def _update_energy_departure_coefficient(self, coefficients):
         source = self.source
-        if source is None: return
+        if source is None or not source.system.recycle: return
         if not source._get_energy_departure_coefficient:
             raise NotImplementedError(f'{source!r} has no method `_get_energy_departure_coefficient`')
-        coeff = source._get_energy_departure_coefficient(self, temperature_only)
+        coeff = source._get_energy_departure_coefficient(self)
         if coeff is None: return
         key, value = coeff
         coefficients[key] = value

diff --git a/thermosteam/equilibrium/bubble_point.py b/thermosteam/equilibrium/bubble_point.py
@@ -242,7 +242,7 @@ def solve_Ty(self, z, P, liquid_conversion=None):
         N = positives.sum()
         if N == 0:
             raise ValueError('no components present')
-        if N == 1:
+        if N == 1 and liquid_conversion is None:
             chemical = self.chemicals[fn.first_true_index(positives)]
             T = chemical.Tsat(P, check_validity=False) if P <= chemical.Pc else chemical.Tc
             y = z.copy()
@@ -320,7 +320,7 @@ def solve_Py(self, z, T, liquid_conversion=None):
         N = positives.sum()
         if N == 0:
             raise ValueError('no components present')
-        if N == 1:
+        if N == 1 and liquid_conversion is None:
             chemical = self.chemicals[fn.first_true_index(positives)]
             P = chemical.Psat(T) if T <= chemical.Tc else chemical.Pc
             y = z.copy()

diff --git a/thermosteam/equilibrium/dew_point.py b/thermosteam/equilibrium/dew_point.py
@@ -19,7 +19,7 @@
 
 # %% Solvers
 
-@njit(cache=True)
+# @njit(cache=True)
 def gamma_iter(gamma, x_gamma, T, P, f_gamma, gamma_args):
     # Add back trace amounts for activity coefficients at infinite dilution
     x = x_gamma / gamma

diff --git a/thermosteam/network.py b/thermosteam/network.py
@@ -1468,30 +1468,6 @@ def add_bounded_numerical_specification(self, f=None, *args, **kwargs):
         self._specifications.append(BoundedNumericalSpecification(f, *args, **kwargs))
         return f
 
-    def run_phenomena(self):
-        """
-        Run mass and energy balance without converging phenomena. This method also runs specifications
-        user defined specifications unless it is being run within a 
-        specification (to avoid infinite loops). 
-        
-        See Also
-        --------
-        _run
-        specifications
-        add_specification
-        add_bounded_numerical_specification
-        
-        """
-        if self._skip_simulation_when_inlets_are_empty and all([i.isempty() for i in self._ins]):
-            for i in self._outs: i.empty()
-            return
-        if hasattr(self, '_run_phenomena'): 
-            self._run = self._run_phenomena
-            try: self._run_with_specifications()
-            finally: del self._run
-        else:
-            self._run_with_specifications()
-
     def run(self):
         """
         Run mass and energy balance. This method also runs specifications