本文整理汇总了Python中pycalphad.equilibrium函数的典型用法代码示例。如果您正苦于以下问题：Python equilibrium函数的具体用法？Python equilibrium怎么用？Python equilibrium使用的例子？那么恭喜您, 这里精选的函数代码示例或许可以为您提供帮助。
在下文中一共展示了equilibrium函数的15个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: test_eq_output_property
def test_eq_output_property():
"""
Extra properties can be specified to `equilibrium`.
"""
equilibrium(ALFE_DBF, ['AL', 'FE', 'VA'], ['LIQUID', 'B2_BCC'],
{v.X('AL'): 0.25, v.T: (300, 2000, 500), v.P: 101325},
output=['heat_capacity', 'degree_of_ordering'], pbar=False)示例2: test_eq_on_endmember
def test_eq_on_endmember():
"""
When the composition condition is right on top of an end-member
the convex hull is still correctly constructed (gh-28).
"""
equilibrium(ALFE_DBF, ['AL', 'FE', 'VA'], ['LIQUID', 'B2_BCC'],
{v.X('AL'): [0.4, 0.5, 0.6], v.T: [300, 600], v.P: 101325}, pbar=False)示例3: test_eq_b2_without_all_comps
def test_eq_b2_without_all_comps():
"""
All-vacancy endmembers are correctly excluded from the computation when fewer than
all components in a Database are selected for the calculation.
"""
equilibrium(Database(ALNIPT_TDB), ['AL', 'NI', 'VA'], 'BCC_B2', {v.X('NI'): 0.4, v.P: 101325, v.T: 1200},
verbose=True, pbar=False)示例4: test_eq_overdetermined_comps
def test_eq_overdetermined_comps():
"""
The number of composition conditions should yield exactly one dependent component.
This is the overdetermined case.
"""
equilibrium(ALFE_DBF, ['AL', 'FE'], 'LIQUID', {v.T: 2000, v.P: 101325,
v.X('FE'): 0.2, v.X('AL'): 0.8}, pbar=False)示例5: test_eq_missing_component
def test_eq_missing_component():
"""
Specifying a condition involving a non-existent component raises an error.
"""
# No Co or Cr in this database ; Co condition specification should cause failure
equilibrium(ALNIFCC4SL_DBF, ['AL', 'NI', 'VA'], ['LIQUID'],
{v.T: 1523, v.X('AL'): 0.88811111111111107,
v.X('CO'): 0.11188888888888888, v.P: 101325}, pbar=False)示例6: test_dilute_condition
def test_dilute_condition():
"""
'Zero' and dilute composition conditions are correctly handled.
"""
eq = equilibrium(ALFE_DBF, ["AL", "FE", "VA"], "FCC_A1", {v.T: 1300, v.P: 101325, v.X("AL"): 0}, pbar=False)
assert_allclose(np.squeeze(eq.GM.values), -64415.84, atol=0.1)
eq = equilibrium(ALFE_DBF, ["AL", "FE", "VA"], "FCC_A1", {v.T: 1300, v.P: 101325, v.X("AL"): 1e-8}, pbar=False)
assert_allclose(np.squeeze(eq.GM.values), -64415.84069827)
assert_allclose(eq.MU.values, [[[[-335723.04320981, -64415.8379852]]]], atol=0.1)示例7: test_eq_on_endmember
def test_eq_on_endmember():
"""
When the composition condition is right on top of an end-member
the convex hull is still correctly constructed (gh-28).
"""
equilibrium(
ALFE_DBF,
["AL", "FE", "VA"],
["LIQUID", "B2_BCC"],
{v.X("AL"): [0.4, 0.5, 0.6], v.T: [300, 600], v.P: 101325},
pbar=False,
)示例8: test_eq_missing_component
def test_eq_missing_component():
"""
Specifying a condition involving a non-existent component raises an error.
"""
# No Co or Cr in this database ; Co condition specification should cause failure
equilibrium(
ALNIFCC4SL_DBF,
["AL", "NI", "VA"],
["LIQUID"],
{v.T: 1523, v.X("AL"): 0.88811111111111107, v.X("CO"): 0.11188888888888888, v.P: 101325},
pbar=False,
)示例9: test_eq_output_property
def test_eq_output_property():
"""
Extra properties can be specified to `equilibrium`.
"""
equilibrium(
ALFE_DBF,
["AL", "FE", "VA"],
["LIQUID", "B2_BCC"],
{v.X("AL"): 0.25, v.T: (300, 2000, 500), v.P: 101325},
output=["heat_capacity", "degree_of_ordering"],
pbar=False,
)示例10: test_eq_binary
def test_eq_binary():
"Binary phase diagram point equilibrium calculation with magnetism."
my_phases = ["LIQUID", "FCC_A1", "HCP_A3", "AL5FE2", "AL2FE", "AL13FE4", "AL5FE4"]
comps = ["AL", "FE", "VA"]
conds = {v.T: 1400, v.P: 101325, v.X("AL"): 0.55}
eqx = equilibrium(ALFE_DBF, comps, my_phases, conds, pbar=False)
assert_allclose(eqx.GM.values.flat[0], -9.608807e4)示例11: test_eq_binary
def test_eq_binary():
"Binary phase diagram point equilibrium calculation with magnetism."
my_phases = ['LIQUID', 'FCC_A1', 'HCP_A3', 'AL5FE2',
'AL2FE', 'AL13FE4', 'AL5FE4']
comps = ['AL', 'FE', 'VA']
conds = {v.T: 1400, v.P: 101325, v.X('AL'): 0.55}
eqx = equilibrium(ALFE_DBF, comps, my_phases, conds, pbar=False)
assert_allclose(eqx.GM.values.flat[0], -9.608807e4)示例12: test_degree_of_ordering
def test_degree_of_ordering():
"Degree of ordering should be calculated properly."
my_phases = ['B2_BCC']
comps = ['AL', 'FE', 'VA']
conds = {v.T: 300, v.P: 101325, v.X('AL'): 0.25}
eqx = equilibrium(ALFE_DBF, comps, my_phases, conds, output='degree_of_ordering', verbose=True)
print('Degree of ordering: {}'.format(eqx.degree_of_ordering.sel(vertex=0).values.flatten()))
assert np.isclose(eqx.degree_of_ordering.sel(vertex=0).values.flatten(), np.array([0.66663873]))示例13: test_eq_single_phase
def test_eq_single_phase():
"Equilibrium energy should be the same as for a single phase with no miscibility gaps."
res = calculate(ALFE_DBF, ['AL', 'FE'], 'LIQUID', T=[1400, 2500], P=101325,
points={'LIQUID': [[0.1, 0.9], [0.2, 0.8], [0.3, 0.7],
[0.7, 0.3], [0.8, 0.2]]})
eq = equilibrium(ALFE_DBF, ['AL', 'FE'], 'LIQUID',
{v.T: [1400, 2500], v.P: 101325,
v.X('AL'): [0.1, 0.2, 0.3, 0.7, 0.8]}, verbose=True, pbar=False)
assert_allclose(eq.GM, res.GM, atol=0.1)示例14: test_rose_nine
def test_rose_nine():
"Nine-component rose diagram point equilibrium calculation."
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, pbar=False)
assert_allclose(eqx.GM.values.flat[0], -5.8351e3)示例15: test_eq_four_sublattice
def test_eq_four_sublattice():
"""
Balancing mass in a multi-sublattice phase in a single-phase configuration.
"""
eq = equilibrium(ALNIFCC4SL_DBF, ['AL', 'NI', 'VA'], 'FCC_L12',
{v.T: 1073, v.X('NI'): 0.7601, v.P: 101325}, pbar=False)
assert_allclose(np.squeeze(eq.X.sel(vertex=0).values), [1-.7601, .7601])
# Not a strict equality here because we can't yet reach TC's value of -87260.6
assert eq.GM.values < -87256.3