improve error parsing for unset state

Author: bobmyhill

burnman/classes/anisotropicsolution.py

@@ -178,8 +178,10 @@ def set_composition(self, molar_fractions):
         )
         # Calculate all other required properties
         Solution.set_composition(self, molar_fractions)
-        if self._scalar_solution.pressure is not None:
+        try:  # if pressure and temperature are already set, compute base properties
             self.compute_base_properties()
+        except AttributeError:
+            pass
 
     @cached_property
     def ones(self):
@@ -349,9 +351,12 @@ def set_state(self, pressure, temperature, relaxed=True):
         """
         self.unrelaxed.set_state(pressure, temperature)
 
-        if hasattr(self.unrelaxed, "molar_fractions") and relaxed:
-            self._relax_at_PTX()
-            AnisotropicSolution.set_state(self, pressure, temperature)
+        if relaxed:
+            try:  # relax the structure if composition has been set
+                self._relax_at_PTX()
+                AnisotropicSolution.set_state(self, pressure, temperature)
+            except AttributeError:
+                pass
 
     def set_composition(self, molar_fractions, q_initial=None, relaxed=True):
         """
@@ -383,11 +388,14 @@ def set_composition(self, molar_fractions, q_initial=None, relaxed=True):
 
         self.unrelaxed.set_composition(n)
 
-        if self.unrelaxed.pressure is not None and relaxed:
-            AnisotropicSolution.set_composition(self, n)
-            self._relax_at_PTX()
-            self.unrelaxed._scalar_solution.set_composition(self.molar_fractions)
-            self.unrelaxed.set_composition(self.molar_fractions)
+        if relaxed:
+            try:  # relax the structure if state has been set
+                AnisotropicSolution.set_composition(self, n)
+                self._relax_at_PTX()
+                self.unrelaxed._scalar_solution.set_composition(self.molar_fractions)
+                self.unrelaxed.set_composition(self.molar_fractions)
+            except AttributeError:
+                pass
 
     def _relax_at_PTX(self):
         """

burnman/classes/elasticsolution.py

@@ -111,8 +111,10 @@ def set_composition(self, molar_fractions):
         self.reset()
         self.molar_fractions = np.array(molar_fractions)
 
-        if self.temperature is not None:
+        try:  # set the volume if pressure and temperature are already set
             _ = self.molar_volume
+        except AttributeError:
+            pass
 
     def set_method(self, method):
         for i in range(self.n_endmembers):

burnman/classes/material.py

@@ -350,8 +350,13 @@ def evaluate_with_volumes(
             have different shapes.
         :rtype: list or :class:`numpy.array`, n-dimensional
         """
-        old_pressure = self.pressure
-        old_temperature = self.temperature
+        try:
+            old_pressure = self.pressure
+            old_temperature = self.temperature
+        except AttributeError:
+            old_pressure = None
+            old_temperature = None
+
         try:
             old_molar_fractions = self.molar_fractions
         except AttributeError:
@@ -385,10 +390,10 @@ def evaluate_with_volumes(
             for j in range(len(vars_list)):
                 output[j][i] = getattr(self, vars_list[j])
         if old_pressure is None or old_temperature is None:
-            # do not set_state if old values were None. Just reset to None
-            # manually
-            self._pressure = self._temperature = None
-            self.reset()
+            # delete the pressure and temperature attributes
+            # if they were not set before
+            del self._pressure
+            del self._temperature
         else:
             self.set_state(old_pressure, old_temperature)
 

burnman/classes/solution.py

@@ -865,10 +865,13 @@ def set_state(self, pressure, temperature, relaxed=True):
         :type relaxed: bool, optional
         """
         self.unrelaxed.set_state(pressure, temperature)
+        Solution.set_state(self, pressure, temperature)
 
-        if hasattr(self.unrelaxed, "molar_fractions") and relaxed:
-            self._relax_at_PTX()
-            Solution.set_state(self, pressure, temperature)
+        if relaxed:
+            try:  # relax if composition has already been set
+                self._relax_at_PTX()
+            except AttributeError:
+                pass
 
     def set_composition(self, molar_fractions, q_initial=None, relaxed=True):
         """
@@ -900,10 +903,12 @@ def set_composition(self, molar_fractions, q_initial=None, relaxed=True):
 
         self.unrelaxed.set_composition(n)
 
-        if self.unrelaxed.pressure is not None and relaxed:
-            Solution.set_composition(self, n)
-            self._relax_at_PTX()
-            self.unrelaxed.set_composition(self.molar_fractions)
+        if relaxed:
+            try:  # relax if state has already been set
+                Solution.set_composition(self, n)
+                self._relax_at_PTX()
+            except AttributeError:
+                pass
 
     def _relax_at_PTX(self):
         """
@@ -926,6 +931,7 @@ def G_func(dq):
         n = n0 + np.einsum("ij, j", self.dndq, sol.x)
         self.unrelaxed.set_composition(n)
         Solution.set_composition(self, n)
+        self.unrelaxed.set_composition(self.molar_fractions)
 
     def set_state_with_volume(
         self, volume, temperature, pressure_guesses=[0.0e9, 10.0e9]

burnman/tools/equilibration.py

@@ -1026,8 +1026,10 @@ def equilibrate(
     # Set up solves
     nc = [len(eq_constraint_list) for eq_constraint_list in eq_constraint_lists]
 
-    # Find the initial state (could be none here)
-    initial_state = [assemblage.pressure, assemblage.temperature]
+    try:
+        initial_state = [assemblage.pressure, assemblage.temperature]
+    except AttributeError:
+        initial_state = [None, None]
 
     # Reset initial state if equality constraints
     # are related to pressure or temperature

misc/benchmarks/slb_2024_benchmarks.py

@@ -50,6 +50,7 @@ def check_fper_entropy():
     print("Endmember entropies (should all be zero):")
     print(np.abs(fper.solution_model.endmember_configurational_entropies))
 
+    fper.set_state(1.0e5, 300.0)
     fper.set_composition([0.0, 0.5, 0.0, 0.0, 0.5])
     Sxs = -2 * gas_constant * np.log(0.5)
     print(

tests/test_material.py

@@ -133,6 +133,15 @@ def test_set_state_with_volume(self):
         m.set_state(P1, T1)  # return to new state
         self.assertFloatEqual(V, m.V)
 
+    def test_unset_state_raises(self):
+        m = self.min_with_name()
+        with self.assertRaises(AttributeError):
+            _ = m.pressure
+        with self.assertRaises(AttributeError):
+            _ = m.temperature
+        with self.assertRaises(AttributeError):
+            _ = m.V
+
 
 if __name__ == "__main__":
     unittest.main()