Merge 07c08c9 into 9a2a907

docs/conf.py

@@ -145,7 +145,7 @@
 
 # The name of an image file (relative to this directory) to place at the top
 # of the sidebar.
-html_logo = 'logo.png'
+html_logo = 'pycalphad-logo-withtext.png'
 
 # The name of an image file (within the static path) to use as favicon of the
 # docs.  This file should be a Windows icon file (.ico) being 16x16 or 32x32

docs/index.rst

@@ -3,7 +3,7 @@
    You can adapt this file completely to your liking, but it should at least
    contain the root `toctree` directive.
 
-.. |logo| image:: logo.png
+.. |logo| image:: pycalphad-logo-notext.png
           :height: 20pt
           :width: 20pt
           :alt: Logo

pycalphad/core/eqsolver.pyx

@@ -301,7 +301,7 @@ def _solve_eq_at_conditions(comps, properties, phase_records, grid, conds_keys,
         remove_degenerate_phases(composition_sets, [], 0.5, 100, verbose)
         iterations = 0
         history = []
-        while iterations < 10:
+        while (iterations < 10) and (not iter_solver.ignore_convergence):
             result = _solve_and_update_if_converged(composition_sets, comps, cur_conds, problem, iter_solver)
 
             if result.converged:
@@ -316,8 +316,11 @@ def _solve_eq_at_conditions(comps, properties, phase_records, grid, conds_keys,
         if changed_phases:
             result = _solve_and_update_if_converged(composition_sets, comps, cur_conds, problem, iter_solver)
             chemical_potentials[:] = result.chemical_potentials
-        converged = result.converged
-        remove_degenerate_phases(composition_sets, [], 1e-3, 0, verbose)
+        if not iter_solver.ignore_convergence:
+            converged = result.converged
+            remove_degenerate_phases(composition_sets, [], 1e-3, 0, verbose)
+        else:
+            converged = True
         if converged:
             if verbose:
                 print('Composition Sets', composition_sets)

pycalphad/core/lower_convex_hull.py

@@ -87,6 +87,7 @@ def lower_convex_hull(global_grid, result_array):
     result_array_Phase_values = result_array.Phase.values
     global_grid_GM_values = global_grid.GM.values
     global_grid_X_values = global_grid.X.values
+    num_comps = result_array.dims['component']
 
     it = np.nditer(result_array_GM_values, flags=['multi_index'])
     comp_coord_shape = tuple(len(result_array.coords[cond]) for cond in comp_conds)
@@ -109,9 +110,9 @@ def lower_convex_hull(global_grid, result_array):
                        idx_result_array_NP_values, idx_result_array_points_values)
         # Copy phase values out
         points = result_array_points_values[it.multi_index]
-        result_array_Phase_values[it.multi_index] = global_grid.Phase.values[indep_idx].take(points, axis=0)
-        result_array_X_values[it.multi_index] = global_grid.X.values[indep_idx].take(points, axis=0)
-        result_array_Y_values[it.multi_index] = global_grid.Y.values[indep_idx].take(points, axis=0)
+        result_array_Phase_values[it.multi_index][:num_comps] = global_grid.Phase.values[indep_idx].take(points, axis=0)[:num_comps]
+        result_array_X_values[it.multi_index][:num_comps] = global_grid.X.values[indep_idx].take(points, axis=0)[:num_comps]
+        result_array_Y_values[it.multi_index][:num_comps] = global_grid.Y.values[indep_idx].take(points, axis=0)[:num_comps]
         # Special case: Sometimes fictitious points slip into the result
         # This can happen when we calculate stoichimetric phases by themselves
         if '_FAKE_' in result_array_Phase_values[it.multi_index]:

pycalphad/core/solver.py

@@ -8,6 +8,7 @@
 
 class SolverBase(object):
     """"Base class for solvers."""
+    ignore_convergence = False
     def solve(self, prob):
         """
         *Implement this method.*

pycalphad/tests/test_equilibrium.py

@@ -11,7 +11,7 @@
 import numpy as np
 from pycalphad import Database, Model, calculate, equilibrium, EquilibriumError, ConditionError
 from pycalphad.codegen.callables import build_callables
-from pycalphad.core.solver import SolverBase
+from pycalphad.core.solver import SolverBase, InteriorPointSolver
 import pycalphad.variables as v
 from pycalphad.tests.datasets import *
 
@@ -418,3 +418,23 @@ def test_equilibrium_raises_with_invalid_solver():
     SolverBase instances passed to equilibrium should raise an error.
     """
     equilibrium(CUO_DBF, ['O'], 'GAS', {v.T: 1000, v.P: 1e5}, solver=SolverBase())
+
+
+def test_equlibrium_no_opt_solver():
+    """Passing in a solver with `ignore_convergence = True` gives a result."""
+
+    class NoOptSolver(InteriorPointSolver):
+        ignore_convergence = True
+
+    comps = ['PB', 'SN', 'VA']
+    phases = list(PBSN_DBF.phases.keys())
+    conds = {v.T: 300, v.P: 101325, v.X('SN'): 0.50}
+    ipopt_solver_eq_res = equilibrium(PBSN_DBF, comps, phases, conds, solver=InteriorPointSolver(), verbose=True)
+    no_opt_eq_res = equilibrium(PBSN_DBF, comps, phases, conds, solver=NoOptSolver(), verbose=True)
+
+    ipopt_GM = ipopt_solver_eq_res.GM.values.squeeze()
+    no_opt_GM = no_opt_eq_res.GM.values.squeeze()
+    no_opt_MU = no_opt_eq_res.MU.values.squeeze()
+    assert ipopt_GM != no_opt_GM  # global min energy is different from lower convex hull
+    assert np.allclose([-17452.5115967], no_opt_GM)  # energy from lower convex hull
+    assert np.allclose([-19540.6522632, -15364.3709302], no_opt_MU)  # chempots from lower convex hull