change tol

Author: bobmyhill

burnman/optimize/nonlinear_solvers.py

@@ -277,6 +277,13 @@ def constraints(x):
             x_j_min = (
                 sol.x + lmda_bounds[0] * dx
             )  # because lmda must be getting smaller, no need to check constraints
+
+            if np.isnan(x_j_min).any():
+                print(sol.x)
+                print(lmda_bounds[0])
+                print(dx)
+                raise Exception(f"Parameter values include np.nan: {x_j_min}.")
+
             F_j_min = F(x_j_min)
             dxbar_j_min = lu_solve(luJ, -F_j_min)
             dxbar_j_min_norm = np.linalg.norm(dxbar_j_min, ord=2)

burnman/tools/equilibration.py

@@ -164,10 +164,10 @@ def set_compositions_and_state_from_parameters(assemblage, parameters):
             i += 1
 
     if not np.all(phase_amounts > -1.0e-8):
+        print(assemblage)
+        print(parameters)
         raise Exception(
-            f"Phase amounts should be >-1.0e-8 but they are {repr(phase_amounts)}.\n"
-            f"Parameters: {repr(parameters)}.\n"
-            f"{repr(assemblage)}."
+            f"Phase amounts should be >-1.0e-8 but they are {phase_amounts}."
         )
     phase_amounts = np.abs(phase_amounts)
     assemblage.n_moles = sum(phase_amounts)
@@ -218,7 +218,14 @@ def F(
     :returns: The vector corresponding to F(x).
     :rtype: numpy.array
     """
-
+    if np.isnan(x).any():
+        raise Exception(
+            f"Parameter values include np.nan for \n{assemblage}\n"
+            f"Equality constraints: {equality_constraints}\n"
+            f"Compositional vector: {reduced_composition_vector}\n"
+            "Free compositional vectors: "
+            f"{reduced_free_composition_vectors}."
+        )
     set_compositions_and_state_from_parameters(assemblage, x)
     new_endmember_amounts = get_endmember_amounts(assemblage)
 

misc/benchmarks/slb_2024_benchmarks.py

@@ -187,12 +187,14 @@ def check_fig_3_fcc_ferric_fper():
         Composite([fper]), {"Fe": 1.0, "O": 1.1}
     )
     fper = assemblage.phases[0]
+    print("fper endmember formulae:")
+    print([mbr[1] for mbr in fper.endmembers])
 
     composition = {"Fe": 1.0, "O": 1.0}
     assemblage = Composite([bcc, fper, mag], [0.5, 0.49, 0.01])
-    fper.set_composition([0.05, 0.0, 0.95])
+    fper.set_composition([0.04, 0.01, 0.95])
     equality_constraints = [["P", 1.0e5], ["phase_fraction", (mag, 0.0)]]
-    sol = equilibrate(composition, assemblage, equality_constraints, tol=1.0e-5)
+    sol = equilibrate(composition, assemblage, equality_constraints)
     T_a_wu_mag = sol[0].assemblage.temperature
     print(f"BCC-fper-mag triple point at 1 bar: {T_a_wu_mag:.2f} K")