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MAINT: Update for CompositionSet-based PyCalphad solver #232

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merged 1 commit into from May 21, 2022
Merged

MAINT: Update for CompositionSet-based PyCalphad solver #232

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8 changes: 5 additions & 3 deletions espei/shadow_functions.py
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Expand Up @@ -11,7 +11,7 @@
from pycalphad.core.phase_rec import PhaseRecord
from pycalphad.core.composition_set import CompositionSet
from pycalphad.core.starting_point import starting_point
from pycalphad.core.eqsolver import _solve_eq_at_conditions, solve_and_update
from pycalphad.core.eqsolver import _solve_eq_at_conditions
from pycalphad.core.equilibrium import _adjust_conditions
from pycalphad.core.utils import get_state_variables, unpack_kwarg, point_sample
from pycalphad.core.light_dataset import LightDataset
Expand Down Expand Up @@ -127,8 +127,10 @@ def constrained_equilibrium(phase_records: Dict[str, PhaseRecord],
# Assume that all conditions keys are lists with exactly one element (point calculation)
str_conds = OrderedDict([(str(ky), conditions[ky][0]) for ky in sorted(conditions.keys(), key=str)])
compset = _single_phase_start_point(conditions, statevars, phase_records, grid)
# modifies `compset` in place
solver_result = solve_and_update([compset], str_conds, Solver())
solution_compsets = [compset]
solver = Solver()
# modifies `solution_compsets` and `compset` in place
solver_result = solver.solve(solution_compsets, str_conds)
energy = compset.NP * compset.energy
return solver_result.converged, energy

Expand Down