def setUp(self):
slope = 0.5
intercept = 10. # kcal/mol
del_E = -1. # kcal/mol
del_E_eV = del_E * c.convert_unit(initial='kcal/mol',
final='eV/molecule')
E_surf = -2. # kcal/mol
E_surf_eV = E_surf * c.convert_unit(initial='kcal/mol',
final='eV/molecule')
E_gas = -3. # kcal/mol
E_gas_eV = E_gas * c.convert_unit(initial='kcal/mol',
final='eV/molecule')
species = {
'A(g)_shomate':
Shomate(name='A(g)_shomate',
T_low=100.,
T_high=500.,
a=np.zeros(8)),
'A(g)_statmech':
StatMech(),
'*':
StatMech(),
'A*':
StatMech(U=del_E_eV, H=del_E_eV, **presets['constant']),
'surf':
StatMech(U=E_surf_eV, H=E_surf_eV, **presets['constant']),
'gas':
StatMech(U=E_gas_eV, H=E_gas_eV, **presets['constant'])
}
reaction_shomate = Reaction.from_string('A(g)_shomate + * = A*',
species)
reaction_statmech = Reaction.from_string('A(g)_statmech + * = A*',
species)
self.lsr_const = LSR(slope=slope,
intercept=intercept,
reaction=del_E,
surf_species=E_surf,
gas_species=E_gas)
self.lsr_shomate = LSR(slope=slope,
intercept=intercept,
reaction=reaction_shomate,
surf_species=species['surf'],
gas_species=species['gas'])
self.lsr_statmech = LSR(slope=slope,
intercept=intercept,
reaction=reaction_statmech,
surf_species=species['surf'],
gas_species=species['gas'])
T_high=1000.,
a_low=[
3.3956319945669633, 0.001115707689025668, -4.301993779374381e-06,
6.8071424019295535e-09, -3.2903312791047058e-12,
-191001.55648623788, 3.556111439828502
],
a_high=[
4.050329990684662, -0.0029677854067980108, 5.323485005316287e-06,
-3.3518122405333548e-09, 7.58446718337381e-13, -191086.2004520406,
0.6858235504924011
]),
'NH3':
Shomate(name='NH3',
T_low=300.,
T_high=1000.,
a=[
18.792357134351683, 44.82725349479501, -10.05898449447048,
0.3711633831565547, 0.2969942466370908, -1791.225746924463,
203.9035662274934, 1784.714638346206
]),
}
# Define the formation of water reaction
rxn = Reaction.from_string('1.5H2 + 0.5N2 = NH3', species)
# Calculate forward change in enthalpy
H_rxn_fwd = rxn.get_delta_H(units='kcal/mol', T=300.)
print('Delta H_fwd(T = 300 K) = {:.1f} kcal/mol'.format(H_rxn_fwd))
# Calculate reverse change in enthalpy
H_rxn_rev = rxn.get_delta_H(units='kcal/mol', T=300., rev=True)
print('Delta H_rev(T = 300 K) = {:.1f} kcal/mol'.format(H_rxn_rev))
a_low=np.array([
3.78245636E+00, -2.99673416E-03, 9.84730201E-06,
-9.68129509E-09, 3.24372837E-12, -1.06394356E+03,
3.65767573E+00
]),
a_high=np.array([
3.28253784E+00, 1.48308754E-03, -7.57966669E-07,
2.09470555E-10, -2.16717794E-14, -1.08845772E+03,
5.45323129E+00
]))
H2_shomate = Shomate(name='H2',
T_low=298.,
T_high=1000.,
phase='G',
elements={'H': 2},
a=np.array([
33.066178, -11.363417, 11.432816, -2.772874,
-0.158558, -9.980797, 172.707974, 0.
]))
H2_ref = Reference(name='H2',
elements={'H': 2},
potentialenergy=-6.7598,
atoms=molecule('H2'),
symmetrynumber=2,
spin=0.,
vib_wavenumbers=[4306.1793],
T_ref=298.,
HoRT_ref=0.,
**presets['idealgas'])
species_phases[ind_species.phase].append(ind_species)
except KeyError:
species_phases[ind_species.phase] = [ind_species]
# ### Adding species from other empirical sources
# In[4]:
import numpy as np
from pmutt.empirical.shomate import Shomate
Ar = Shomate(name='Ar',
elements={'Ar': 1},
phase='gas',
T_low=298.,
T_high=6000.,
a=np.array([
20.78600, 2.825911e-7, -1.464191e-7, 1.092131e-8,
-3.661371e-8, -6.19735, 179.999, 0.
]))
species.append(Ar)
species_phases['gas'].append(Ar)
# ### Reading BEP
# In[5]:
from pmutt.omkm.reaction import BEP
beps_data = read_excel(io=input_path, sheet_name='beps')
S_ref = 239.9 # J/mol/K
SoR_ref = S_ref / c.R('J/mol/K')
# Note that the ``pmutt.constants`` module contains functions for standard constants for easy use such as the molar gas constant (``pmutt.constants.R``) and standard temperature (``~pmutt.constants.T_ref``). The functions take a unit as an argument so that the code is more readable.
# ## Fitting the Shomate polynomial to the experimental data
# The Shomate polynomial can be created easily by feeding the data to the ``from_data`` method as shown below.
# In[2]:
from pmutt.empirical.shomate import Shomate
CH3OH_shomate = Shomate.from_data(name='CH3OH',
T=T,
CpoR=CpoR,
T_ref=T_ref,
HoRT_ref=HoRT_ref,
SoR_ref=SoR_ref)
print(CH3OH_shomate)
# ## Calculating thermodynamic properties
# Now that we've fit our Shomate polynomial to experimental data, we can calculate thermodynamic quantities for a range of temperatures. Let's compare our Shomate's estimates to the experimental data fed.
# In[3]:
Cp_shomate = CH3OH_shomate.get_Cp(T=T, units='J/mol/K')
H_shomate = CH3OH_shomate.get_H(T=T_ref, units='kJ/mol')
S_shomate = CH3OH_shomate.get_S(T=T_ref, units='J/mol/K')
# ## Compare the Shomate polynomial to the experimental data
# Now that we've calculated the Shomate estimates for heat capacity, enthalpy and entropy, we can compare the experimental values to the computational values.
def setUp(self):
unittest.TestCase.setUp(self)
self.Shomate_direct = Shomate(name='H2O',
elements={
'H': 2,
'O': 1
},
a=np.array([
30.09200, 6.832514, 6.793435,
-2.534480, 0.082139, -250.8810,
223.3967, -241.8264
]),
T_low=500.,
T_high=1700.)
self.Shomate_direct_dict = {
'class':
"<class 'pmutt.empirical.shomate.Shomate'>",
'name':
'H2O',
'phase':
None,
'elements': {
'H': 2,
'O': 1
},
'a': [
30.09200, 6.832514, 6.793435, -2.534480, 0.082139, -250.8810,
223.3967, -241.8264
],
'T_low':
500.,
'T_high':
1700.,
'notes':
None,
'statmech_model':
None,
'misc_models':
None,
'smiles':
None,
'type':
'shomate',
}
self.Shomate_data = Shomate.from_data(
name='H2O',
elements={
'H': 2,
'O': 1
},
phase='g',
T=np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725.,
750., 775., 800., 825., 850., 875., 900., 925., 950., 975.,
1000., 1025., 1050., 1075., 1100., 1125., 1150., 1175., 1200.,
1225., 1250., 1275., 1300., 1325., 1350., 1375., 1400., 1425.,
1450., 1475., 1500., 1525., 1550., 1575., 1600., 1625., 1650.,
1675., 1700.
]),
CpoR=np.array([
4.235796744, 4.267598139, 4.300310233, 4.333821197,
4.368036178, 4.402873306, 4.438260758, 4.474134568,
4.510436977, 4.547115164, 4.584120285, 4.621406707,
4.658931423, 4.696653576, 4.734534089, 4.772535363,
4.810621034, 4.848755777, 4.886905141, 4.925035419,
4.963113539, 5.001106966, 5.038983636, 5.07671188, 5.114260381,
5.151598119, 5.18869434, 5.225518516, 5.262040323, 5.298229611,
5.334056387, 5.369490794, 5.404503098, 5.439063673, 5.47314299,
5.506711603, 5.539740144, 5.572199316, 5.604059881,
5.635292657, 5.665868512, 5.695758359, 5.724933152,
5.753363882, 5.781021572, 5.807877279, 5.833902083,
5.859067093, 5.883343439
]),
T_ref=298.,
HoRT_ref=-97.55170383,
SoR_ref=22.71163786)
self.Shomate_statmech = Shomate.from_statmech(
name='H2O',
elements={
'H': 2,
'O': 1
},
phase='g',
statmech_model=StatMech,
trans_model=trans.FreeTrans,
n_degrees=3,
vib_model=vib.HarmonicVib,
elec_model=elec.GroundStateElec,
rot_model=rot.RigidRotor,
potentialenergy=-14.2209,
atoms=molecule('H2O'),
symmetrynumber=2,
spin=0,
vib_wavenumbers=np.array([0.47462, 0.46033, 0.19633]),
T_low=500.,
T_high=1700.)
class TestShomate(unittest.TestCase):
def setUp(self):
unittest.TestCase.setUp(self)
self.Shomate_direct = Shomate(name='H2O',
elements={
'H': 2,
'O': 1
},
a=np.array([
30.09200, 6.832514, 6.793435,
-2.534480, 0.082139, -250.8810,
223.3967, -241.8264
]),
T_low=500.,
T_high=1700.)
self.Shomate_direct_dict = {
'class':
"<class 'pmutt.empirical.shomate.Shomate'>",
'name':
'H2O',
'phase':
None,
'elements': {
'H': 2,
'O': 1
},
'a': [
30.09200, 6.832514, 6.793435, -2.534480, 0.082139, -250.8810,
223.3967, -241.8264
],
'T_low':
500.,
'T_high':
1700.,
'notes':
None,
'statmech_model':
None,
'misc_models':
None,
'smiles':
None,
'type':
'shomate',
}
self.Shomate_data = Shomate.from_data(
name='H2O',
elements={
'H': 2,
'O': 1
},
phase='g',
T=np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725.,
750., 775., 800., 825., 850., 875., 900., 925., 950., 975.,
1000., 1025., 1050., 1075., 1100., 1125., 1150., 1175., 1200.,
1225., 1250., 1275., 1300., 1325., 1350., 1375., 1400., 1425.,
1450., 1475., 1500., 1525., 1550., 1575., 1600., 1625., 1650.,
1675., 1700.
]),
CpoR=np.array([
4.235796744, 4.267598139, 4.300310233, 4.333821197,
4.368036178, 4.402873306, 4.438260758, 4.474134568,
4.510436977, 4.547115164, 4.584120285, 4.621406707,
4.658931423, 4.696653576, 4.734534089, 4.772535363,
4.810621034, 4.848755777, 4.886905141, 4.925035419,
4.963113539, 5.001106966, 5.038983636, 5.07671188, 5.114260381,
5.151598119, 5.18869434, 5.225518516, 5.262040323, 5.298229611,
5.334056387, 5.369490794, 5.404503098, 5.439063673, 5.47314299,
5.506711603, 5.539740144, 5.572199316, 5.604059881,
5.635292657, 5.665868512, 5.695758359, 5.724933152,
5.753363882, 5.781021572, 5.807877279, 5.833902083,
5.859067093, 5.883343439
]),
T_ref=298.,
HoRT_ref=-97.55170383,
SoR_ref=22.71163786)
self.Shomate_statmech = Shomate.from_statmech(
name='H2O',
elements={
'H': 2,
'O': 1
},
phase='g',
statmech_model=StatMech,
trans_model=trans.FreeTrans,
n_degrees=3,
vib_model=vib.HarmonicVib,
elec_model=elec.GroundStateElec,
rot_model=rot.RigidRotor,
potentialenergy=-14.2209,
atoms=molecule('H2O'),
symmetrynumber=2,
spin=0,
vib_wavenumbers=np.array([0.47462, 0.46033, 0.19633]),
T_low=500.,
T_high=1700.)
def test_get_CpoR(self):
T = np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725., 750.,
775., 800., 825., 850., 875., 900., 925., 950., 975., 1000., 1025.,
1050., 1075., 1100., 1125., 1150., 1175., 1200., 1225., 1250.,
1275., 1300., 1325., 1350., 1375., 1400., 1425., 1450., 1475.,
1500., 1525., 1550., 1575., 1600., 1625., 1650., 1675., 1700.
])
CpoR_expected = np.array([
4.235796744, 4.267598139, 4.300310233, 4.333821197, 4.368036178,
4.402873306, 4.438260758, 4.474134568, 4.510436977, 4.547115164,
4.584120285, 4.621406707, 4.658931423, 4.696653576, 4.734534089,
4.772535363, 4.810621034, 4.848755777, 4.886905141, 4.925035419,
4.963113539, 5.001106966, 5.038983636, 5.07671188, 5.114260381,
5.151598119, 5.18869434, 5.225518516, 5.262040323, 5.298229611,
5.334056387, 5.369490794, 5.404503098, 5.439063673, 5.47314299,
5.506711603, 5.539740144, 5.572199316, 5.604059881, 5.635292657,
5.665868512, 5.695758359, 5.724933152, 5.753363882, 5.781021572,
5.807877279, 5.833902083, 5.859067093, 5.883343439
])
np.testing.assert_almost_equal(self.Shomate_direct.get_CpoR(T=T[0]),
CpoR_expected[0])
np.testing.assert_array_almost_equal(self.Shomate_direct.get_CpoR(T=T),
CpoR_expected)
def test_get_Cp(self):
T = np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725., 750.,
775., 800., 825., 850., 875., 900., 925., 950., 975., 1000., 1025.,
1050., 1075., 1100., 1125., 1150., 1175., 1200., 1225., 1250.,
1275., 1300., 1325., 1350., 1375., 1400., 1425., 1450., 1475.,
1500., 1525., 1550., 1575., 1600., 1625., 1650., 1675., 1700.
])
Cp_expected = np.array([
4.235796744, 4.267598139, 4.300310233, 4.333821197, 4.368036178,
4.402873306, 4.438260758, 4.474134568, 4.510436977, 4.547115164,
4.584120285, 4.621406707, 4.658931423, 4.696653576, 4.734534089,
4.772535363, 4.810621034, 4.848755777, 4.886905141, 4.925035419,
4.963113539, 5.001106966, 5.038983636, 5.07671188, 5.114260381,
5.151598119, 5.18869434, 5.225518516, 5.262040323, 5.298229611,
5.334056387, 5.369490794, 5.404503098, 5.439063673, 5.47314299,
5.506711603, 5.539740144, 5.572199316, 5.604059881, 5.635292657,
5.665868512, 5.695758359, 5.724933152, 5.753363882, 5.781021572,
5.807877279, 5.833902083, 5.859067093, 5.883343439
]) * c.R('J/mol/K')
np.testing.assert_almost_equal(
self.Shomate_direct.get_Cp(T=T[0], units='J/mol/K'),
Cp_expected[0])
np.testing.assert_array_almost_equal(
self.Shomate_direct.get_Cp(T=T, units='J/mol/K'), Cp_expected)
def test_get_HoRT(self):
T = np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725., 750.,
775., 800., 825., 850., 875., 900., 925., 950., 975., 1000., 1025.,
1050., 1075., 1100., 1125., 1150., 1175., 1200., 1225., 1250.,
1275., 1300., 1325., 1350., 1375., 1400., 1425., 1450., 1475.,
1500., 1525., 1550., 1575., 1600., 1625., 1650., 1675., 1700.
])
HoRT_expected = np.array([
-56.50439376, -53.61125042, -50.97965343, -48.57545097,
-46.37018744, -44.3399637, -42.46456033, -40.72675589,
-39.11179131, -37.60694517, -36.20119391, -34.88493792,
-33.64977889, -32.48833779, -31.39410484, -30.36131539,
-29.38484627, -28.46012919, -27.58307762, -26.75002503,
-25.9576724, -25.20304335, -24.48344574, -23.79643859,
-23.13980357, -22.5115202, -21.90974438, -21.3327896, -20.77911052,
-20.2472886, -19.73601934, -19.24410116, -18.7704255, -18.31396799,
-17.87378072, -17.44898523, -17.03876635, -16.64236662,
-16.25908132, -15.88825401, -15.52927251, -15.18156522,
-14.84459794, -14.5178708, -14.20091565, -13.89329361,
-13.59459279, -13.30442637, -13.02243068
])
np.testing.assert_almost_equal(self.Shomate_direct.get_HoRT(T=T[0]),
HoRT_expected[0])
np.testing.assert_array_almost_equal(self.Shomate_direct.get_HoRT(T=T),
HoRT_expected)
def test_get_H(self):
T = np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725., 750.,
775., 800., 825., 850., 875., 900., 925., 950., 975., 1000., 1025.,
1050., 1075., 1100., 1125., 1150., 1175., 1200., 1225., 1250.,
1275., 1300., 1325., 1350., 1375., 1400., 1425., 1450., 1475.,
1500., 1525., 1550., 1575., 1600., 1625., 1650., 1675., 1700.
])
H_expected = np.array([
-56.50439376, -53.61125042, -50.97965343, -48.57545097,
-46.37018744, -44.3399637, -42.46456033, -40.72675589,
-39.11179131, -37.60694517, -36.20119391, -34.88493792,
-33.64977889, -32.48833779, -31.39410484, -30.36131539,
-29.38484627, -28.46012919, -27.58307762, -26.75002503,
-25.9576724, -25.20304335, -24.48344574, -23.79643859,
-23.13980357, -22.5115202, -21.90974438, -21.3327896, -20.77911052,
-20.2472886, -19.73601934, -19.24410116, -18.7704255, -18.31396799,
-17.87378072, -17.44898523, -17.03876635, -16.64236662,
-16.25908132, -15.88825401, -15.52927251, -15.18156522,
-14.84459794, -14.5178708, -14.20091565, -13.89329361,
-13.59459279, -13.30442637, -13.02243068
]) * c.R('J/mol/K') * T
np.testing.assert_almost_equal(self.Shomate_direct.get_H(
T=T[0], units='J/mol'),
H_expected[0],
decimal=4)
np.testing.assert_array_almost_equal(self.Shomate_direct.get_H(
T=T, units='J/mol'),
H_expected,
decimal=4)
def test_get_SoR(self):
T = np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725., 750.,
775., 800., 825., 850., 875., 900., 925., 950., 975., 1000., 1025.,
1050., 1075., 1100., 1125., 1150., 1175., 1200., 1225., 1250.,
1275., 1300., 1325., 1350., 1375., 1400., 1425., 1450., 1475.,
1500., 1525., 1550., 1575., 1600., 1625., 1650., 1675., 1700.
])
SoR_expected = np.array([
24.84034743, 25.04777818, 25.24705859, 25.43895148, 25.62411782,
25.803134, 25.97650557, 26.14467824, 26.30804687, 26.46696281,
26.62173993, 26.77265968, 26.91997528, 27.06391529, 27.20468657,
27.34247693, 27.47745721, 27.60978326, 27.73959751, 27.86703041,
27.99220165, 28.11522125, 28.23619048, 28.35520273, 28.47234423,
28.58769466, 28.7013278, 28.81331199, 28.92371063, 29.03258257,
29.13998246, 29.24596116, 29.35056593, 29.45384082, 29.5558268,
29.6565621, 29.75608232, 29.85442065, 29.95160805, 30.04767338,
30.14264358, 30.23654374, 30.32939729, 30.42122603, 30.5120503,
30.60188904, 30.69075988, 30.77867922, 30.8656623
])
np.testing.assert_almost_equal(self.Shomate_direct.get_SoR(T=T[0]),
SoR_expected[0])
np.testing.assert_array_almost_equal(self.Shomate_direct.get_SoR(T=T),
SoR_expected)
def test_get_S(self):
T = np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725., 750.,
775., 800., 825., 850., 875., 900., 925., 950., 975., 1000., 1025.,
1050., 1075., 1100., 1125., 1150., 1175., 1200., 1225., 1250.,
1275., 1300., 1325., 1350., 1375., 1400., 1425., 1450., 1475.,
1500., 1525., 1550., 1575., 1600., 1625., 1650., 1675., 1700.
])
S_expected = np.array([
24.84034743, 25.04777818, 25.24705859, 25.43895148, 25.62411782,
25.803134, 25.97650557, 26.14467824, 26.30804687, 26.46696281,
26.62173993, 26.77265968, 26.91997528, 27.06391529, 27.20468657,
27.34247693, 27.47745721, 27.60978326, 27.73959751, 27.86703041,
27.99220165, 28.11522125, 28.23619048, 28.35520273, 28.47234423,
28.58769466, 28.7013278, 28.81331199, 28.92371063, 29.03258257,
29.13998246, 29.24596116, 29.35056593, 29.45384082, 29.5558268,
29.6565621, 29.75608232, 29.85442065, 29.95160805, 30.04767338,
30.14264358, 30.23654374, 30.32939729, 30.42122603, 30.5120503,
30.60188904, 30.69075988, 30.77867922, 30.8656623
]) * c.R('J/mol/K')
np.testing.assert_almost_equal(
self.Shomate_direct.get_S(T=T[0], units='J/mol/K'), S_expected[0])
np.testing.assert_array_almost_equal(
self.Shomate_direct.get_S(T=T, units='J/mol/K'), S_expected)
def test_get_GoRT(self):
T = np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725., 750.,
775., 800., 825., 850., 875., 900., 925., 950., 975., 1000., 1025.,
1050., 1075., 1100., 1125., 1150., 1175., 1200., 1225., 1250.,
1275., 1300., 1325., 1350., 1375., 1400., 1425., 1450., 1475.,
1500., 1525., 1550., 1575., 1600., 1625., 1650., 1675., 1700.
])
GoRT_expected = np.array([
-81.34474118, -78.6590286, -76.22671203, -74.01440245,
-71.99430526, -70.14309771, -68.4410659, -66.87143413,
-65.41983818, -64.07390798, -62.82293385, -61.6575976,
-60.56975418, -59.55225307, -58.59879142, -57.70379231,
-56.86230349, -56.06991246, -55.32267513, -54.61705544,
-53.94987405, -53.31826459, -52.71963622, -52.15164133,
-51.6121478, -51.09921486, -50.61107217, -50.14610159,
-49.70282116, -49.27987116, -48.8760018, -48.49006232,
-48.12099143, -47.76780881, -47.42960753, -47.10554734,
-46.79484867, -46.49678727, -46.21068937, -45.9359274,
-45.67191608, -45.41810897, -45.17399522, -44.93909682,
-44.71296595, -44.49518265, -44.28535267, -44.08310559,
-43.88809298
])
np.testing.assert_almost_equal(self.Shomate_direct.get_GoRT(T=T[0]),
GoRT_expected[0])
np.testing.assert_array_almost_equal(self.Shomate_direct.get_GoRT(T=T),
GoRT_expected)
def test_get_G(self):
T = np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725., 750.,
775., 800., 825., 850., 875., 900., 925., 950., 975., 1000., 1025.,
1050., 1075., 1100., 1125., 1150., 1175., 1200., 1225., 1250.,
1275., 1300., 1325., 1350., 1375., 1400., 1425., 1450., 1475.,
1500., 1525., 1550., 1575., 1600., 1625., 1650., 1675., 1700.
])
G_expected = np.array([
-81.34474118, -78.6590286, -76.22671203, -74.01440245,
-71.99430526, -70.14309771, -68.4410659, -66.87143413,
-65.41983818, -64.07390798, -62.82293385, -61.6575976,
-60.56975418, -59.55225307, -58.59879142, -57.70379231,
-56.86230349, -56.06991246, -55.32267513, -54.61705544,
-53.94987405, -53.31826459, -52.71963622, -52.15164133,
-51.6121478, -51.09921486, -50.61107217, -50.14610159,
-49.70282116, -49.27987116, -48.8760018, -48.49006232,
-48.12099143, -47.76780881, -47.42960753, -47.10554734,
-46.79484867, -46.49678727, -46.21068937, -45.9359274,
-45.67191608, -45.41810897, -45.17399522, -44.93909682,
-44.71296595, -44.49518265, -44.28535267, -44.08310559,
-43.88809298
]) * c.R('J/mol/K') * T
np.testing.assert_almost_equal(self.Shomate_direct.get_G(
T=T[0], units='J/mol'),
G_expected[0],
decimal=4)
np.testing.assert_array_almost_equal(self.Shomate_direct.get_G(
T=T, units='J/mol'),
G_expected,
decimal=4)
def test_to_dict(self):
self.maxDiff = None
self.assertEqual(self.Shomate_direct.to_dict(),
self.Shomate_direct_dict)
def test_from_dict(self):
self.assertEqual(Shomate.from_dict(self.Shomate_direct_dict),
self.Shomate_direct)
def test_from_dict(self):
self.assertEqual(Shomate.from_dict(self.Shomate_direct_dict),
self.Shomate_direct)
