In [1]:

    

from pycalphad import equilibrium, Database
import pycalphad.variables as v
from pycalphad.tests.datasets import ROSE_TDB

ROSE_DBF = Database(ROSE_TDB)
my_phases_rose = ['TEST']
comps = ['H', 'HE', 'LI', 'BE', 'B', 'C', 'N', 'O', 'F']
conds = dict({v.T: 1000, v.P: 101325})
for comp in comps[:-1]:
    conds[v.X(comp)] = 1.0/float(len(comps))
eqx = equilibrium(ROSE_DBF, comps, my_phases_rose, conds)


    

In [2]:

    

print(eqx.GM)
print(eqx.MU)
print(eqx.X)


    

    




<xarray.DataArray 'GM' (P: 1, T: 1, X_B: 1, X_BE: 1, X_C: 1, X_H: 1, X_HE: 1, X_LI: 1, X_N: 1, X_O: 1)>
array([[[[[[[[[[-5835.09917627]]]]]]]]]])
Coordinates:
  * P        (P) float64 1.013e+05
  * T        (T) float64 1e+03
  * X_B      (X_B) float64 0.1111
  * X_BE     (X_BE) float64 0.1111
  * X_C      (X_C) float64 0.1111
  * X_H      (X_H) float64 0.1111
  * X_HE     (X_HE) float64 0.1111
  * X_LI     (X_LI) float64 0.1111
  * X_N      (X_N) float64 0.1111
  * X_O      (X_O) float64 0.1111
<xarray.DataArray 'MU' (P: 1, T: 1, X_B: 1, X_BE: 1, X_C: 1, X_H: 1, X_HE: 1, X_LI: 1, X_N: 1, X_O: 1, component: 9)>
array([[[[[[[[[[[-5835.09917627, -5835.09917627, -5835.09917627,
                 -5835.09917627, -5835.09917627, -5835.09917627,
                 -5835.09917627, -5835.09917627, -5835.09917627]]]]]]]]]]])
Coordinates:
  * P          (P) float64 1.013e+05
  * T          (T) float64 1e+03
  * X_B        (X_B) float64 0.1111
  * X_BE       (X_BE) float64 0.1111
  * X_C        (X_C) float64 0.1111
  * X_H        (X_H) float64 0.1111
  * X_HE       (X_HE) float64 0.1111
  * X_LI       (X_LI) float64 0.1111
  * X_N        (X_N) float64 0.1111
  * X_O        (X_O) float64 0.1111
  * component  (component) object 'B' 'BE' 'C' 'F' 'H' 'HE' 'LI' 'N' 'O'
<xarray.DataArray 'X' (P: 1, T: 1, X_B: 1, X_BE: 1, X_C: 1, X_H: 1, X_HE: 1, X_LI: 1, X_N: 1, X_O: 1, vertex: 9, component: 9)>
array([[[[[[[[[[[[ 0.4956269 ,  0.4956269 ,  0.00124946,  0.00124946,
                   0.00124946,  0.00124946,  0.00124946,  0.00124946,
                   0.00124946],
                 [ 0.00124946,  0.00124946,  0.4956269 ,  0.4956269 ,
                   0.00124946,  0.00124946,  0.00124946,  0.00124946,
                   0.00124946],
                 [ 0.00124946,  0.00124946,  0.00124946,  0.00124946,
                   0.4956269 ,  0.00124946,  0.00124946,  0.4956269 ,
                   0.00124946],
                 [ 0.00124946,  0.00124946,  0.00124946,  0.00124946,
                   0.00124946,  0.4956269 ,  0.00124946,  0.4956269 ,
                   0.00124946],
                 [ 0.00124946,  0.00124946,  0.00124946,  0.00124946,
                   0.4956269 ,  0.4956269 ,  0.00124946,  0.00124946,
                   0.00124946],
                 [ 0.00124946,  0.00124946,  0.00124946,  0.00124946,
                   0.00124946,  0.00124946,  0.4956269 ,  0.00124946,
                   0.4956269 ],
                 [        nan,         nan,         nan,         nan,
                          nan,         nan,         nan,         nan,
                          nan],
                 [        nan,         nan,         nan,         nan,
                          nan,         nan,         nan,         nan,
                          nan],
                 [        nan,         nan,         nan,         nan,
                          nan,         nan,         nan,         nan,
                          nan]]]]]]]]]]]])
Coordinates:
  * P          (P) float64 1.013e+05
  * T          (T) float64 1e+03
  * X_B        (X_B) float64 0.1111
  * X_BE       (X_BE) float64 0.1111
  * X_C        (X_C) float64 0.1111
  * X_H        (X_H) float64 0.1111
  * X_HE       (X_HE) float64 0.1111
  * X_LI       (X_LI) float64 0.1111
  * X_N        (X_N) float64 0.1111
  * X_O        (X_O) float64 0.1111
  * vertex     (vertex) int64 0 1 2 3 4 5 6 7 8
  * component  (component) object 'B' 'BE' 'C' 'F' 'H' 'HE' 'LI' 'N' 'O'

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