def test_export_import():
"Equivalence of re-imported database to original."
test_dbf = Database(ALNIPT_TDB)
assert Database.from_string(test_dbf.to_string(fmt='tdb',
if_incompatible='ignore'),
fmt='tdb') == test_dbf
test_dbf = Database(ALFE_TDB)
assert Database.from_string(test_dbf.to_string(fmt='tdb'),
fmt='tdb') == test_dbf
def test_tdb_order_disorder_model_hints_applied_correctly():
"""Phases using the order/disorder model should have model_hints added to
both phases, regardless of the order by which the phases were specified.
Model hints should also be applied correctly if only one of the phases has
the order/disorder type defintion applied, since this is allowed by
commercial software.
"""
# This test creates a starting template and then tries to add the phase and
# type definitions in any order. In this case, the BCC_A2 phase does not
# have the type definition while the BCC_B2 phase does.
TEMPLATE_TDB = """
ELEMENT VA VACUUM .0000E+00 .0000E+00 .0000E+00!
ELEMENT AL FCC_A1 2.6982E+01 4.5773E+03 2.8322E+01!
ELEMENT NI FCC_A1 5.8690E+01 4.7870E+03 2.9796E+01!
TYPE_DEFINITION % SEQ *!
"""
PHASE_A2 = """
PHASE BCC_A2 % 2 1 3 !
CONST BCC_A2 :AL,NI : VA : !
"""
PHASE_B2 = """
PHASE BCC_B2 %C 3 .5 .5 3 !
CONST BCC_B2 :AL,NI : AL,NI : VA: !
"""
TYPE_DEF_ORD = """
TYPE_DEFINITION C GES A_P_D BCC_B2 DIS_PART BCC_A2 !
"""
import itertools
for (k1, v1), (k2, v2), (k3, v3) in itertools.permutations([
('PHASE_A2 ', PHASE_A2), ('PHASE_B2 ', PHASE_B2),
('TYPE_DEF ', TYPE_DEF_ORD)
]):
print(k1 + k2 + k3)
dbf = Database(TEMPLATE_TDB + v1 + v2 + v3)
assert 'disordered_phase' in dbf.phases['BCC_A2'].model_hints
assert 'ordered_phase' in dbf.phases['BCC_A2'].model_hints
assert 'disordered_phase' in dbf.phases['BCC_B2'].model_hints
assert 'ordered_phase' in dbf.phases['BCC_B2'].model_hints
roundtrip_dbf = Database.from_string(dbf.to_string(fmt='tdb'),
fmt='tdb')
assert roundtrip_dbf == dbf
def run_test():
dbf = Database()
dbf.elements = frozenset(['A'])
dbf.add_phase('TEST', {}, [1])
dbf.add_phase_constituents('TEST', [['A']])
# add THETA parameters here
dbf.add_parameter('THETA', 'TEST', [['A']], 0, 334.)
conds = {v.T: np.arange(1.,800.,1), v.P: 101325}
res = calculate(dbf, ['A'], 'TEST', T=conds[v.T], P=conds[v.P],
model=EinsteinModel, output='testprop')
#res_TE = calculate(dbf, ['A'], 'TEST', T=conds[v.T], P=conds[v.P],
# model=EinsteinModel, output='einstein_temperature')
import matplotlib.pyplot as plt
plt.scatter(res['T'], res['testprop'])
plt.xlabel('Temperature (K)')
plt.ylabel('Molar Heat Capacity (J/mol-K)')
plt.savefig('einstein.png')
print(dbf.to_string(fmt='tdb'))
def run_test():
dbf = Database()
dbf.elements = frozenset(['A'])
dbf.add_phase('TEST', {}, [1])
dbf.add_phase_constituents('TEST', [['A']])
# add THETA parameters here
dbf.add_parameter('THETA', 'TEST', [['A']], 0, 334.)
conds = {v.T: np.arange(1., 800., 1), v.P: 101325}
res = calculate(dbf, ['A'],
'TEST',
T=conds[v.T],
P=conds[v.P],
model=EinsteinModel,
output='testprop')
#res_TE = calculate(dbf, ['A'], 'TEST', T=conds[v.T], P=conds[v.P],
# model=EinsteinModel, output='einstein_temperature')
import matplotlib.pyplot as plt
plt.scatter(res['T'], res['testprop'])
plt.xlabel('Temperature (K)')
plt.ylabel('Molar Heat Capacity (J/mol-K)')
plt.savefig('einstein.png')
print(dbf.to_string(fmt='tdb'))
def test_export_import():
"Equivalence of re-imported database to original."
test_dbf = Database(ALNIPT_TDB)
assert Database.from_string(test_dbf.to_string(fmt='tdb'), fmt='tdb') == test_dbf
def test_long_constituent_line_writes_correctly():
TDB = """
$ From SGTE Unary 50
ELEMENT /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00 !
ELEMENT VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00 !
ELEMENT AG FCC_A1 1.0787E+02 5.7446E+03 4.2551E+01 !
ELEMENT AL FCC_A1 2.6982E+01 4.5773E+03 2.8322E+01 !
ELEMENT AM DHCP 2.4306E+02 0.0000E+00 0.0000E+00 !
ELEMENT AS RHOMBOHEDRAL_A7 7.4922E+01 0.0000E+00 0.0000E+00 !
ELEMENT AU FCC_A1 1.9697E+02 6.0166E+03 4.7488E+01 !
ELEMENT B BETA_RHOMBO_B 1.0811E+01 1.2220E+03 5.9000E+00 !
ELEMENT BA BCC_A2 1.3733E+02 0.0000E+00 0.0000E+00 !
ELEMENT BE HCP_A3 9.0122E+00 0.0000E+00 0.0000E+00 !
ELEMENT BI RHOMBOHEDRAL_A7 2.0898E+02 6.4266E+03 5.6735E+01 !
ELEMENT C GRAPHITE 1.2011E+01 1.0540E+03 5.7400E+00 !
ELEMENT CA FCC_A1 4.0078E+01 6.1965E+03 4.1589E+01 !
ELEMENT CD HCP_A3 1.1241E+02 6.2509E+03 5.1798E+01 !
ELEMENT CE FCC_A1 1.4011E+02 0.0000E+00 0.0000E+00 !
ELEMENT CO HCP_A3 5.8933E+01 0.0000E+00 0.0000E+00 !
ELEMENT CR BCC_A2 5.1996E+01 4.0500E+03 2.3560E+01 !
ELEMENT CS BCC_A2 1.3291E+02 7.7153E+03 8.5149E+01 !
ELEMENT CU FCC_A1 6.3546E+01 5.0041E+03 3.3150E+01 !
ELEMENT DY HCP_A3 1.6250E+02 0.0000E+00 0.0000E+00 !
ELEMENT ER HCP_A3 1.6726E+02 7.3923E+03 7.3178E+01 !
ELEMENT EU BCC_A2 1.5197E+02 0.0000E+00 8.0793E+01 !
ELEMENT FE BCC_A2 5.5847E+01 4.4890E+03 2.7280E+01 !
ELEMENT GA ORTHORHOMBIC_GA 6.9723E+01 5.5731E+03 4.0828E+01 !
ELEMENT GD HCP_A3 1.5725E+02 0.0000E+00 0.0000E+00 !
ELEMENT GE DIAMOND_A4 7.2610E+01 4.6275E+03 3.1087E+01 !
ELEMENT HF HCP_A3 1.7849E+02 0.0000E+00 0.0000E+00 !
ELEMENT HG LIQUID 2.0059E+02 0.0000E+00 0.0000E+00 !
ELEMENT HO HCP_A3 1.6493E+02 0.0000E+00 0.0000E+00 !
ELEMENT IN TETRAGONAL_A6 1.1482E+02 6.6100E+03 5.7650E+01 !
ELEMENT IR FCC_A1 1.9222E+02 5.2677E+03 3.5505E+01 !
ELEMENT K BCC_A2 3.9098E+01 7.0835E+03 6.4672E+01 !
ELEMENT LA DHCP 1.3891E+02 0.0000E+00 0.0000E+00 !
ELEMENT LI BCC_A2 6.9410E+00 4.6233E+03 2.9095E+01 !
ELEMENT LU HCP_A3 1.7497E+02 0.0000E+00 0.0000E+00 !
ELEMENT MG HCP_A3 2.4305E+01 4.9980E+03 3.2671E+01 !
ELEMENT MN CBCC_A12 5.4938E+01 4.9960E+03 3.2008E+01 !
ELEMENT MO BCC_A2 9.5940E+01 4.5890E+03 2.8560E+01 !
ELEMENT N 1/2_MOLE_N2(G) 1.4007E+01 4.3350E+03 9.5751E+01 !
ELEMENT NA BCC_A2 2.2990E+01 6.4475E+03 5.1447E+01 !
ELEMENT NB BCC_A2 9.2906E+01 5.2200E+03 3.6270E+01 !
ELEMENT ND DHCP 1.4424E+02 0.0000E+00 0.0000E+00 !
ELEMENT NI FCC_A1 5.8690E+01 4.7870E+03 2.9796E+01 !
ELEMENT NP ORTHORHOMBIC_AC 2.3705E+02 0.0000E+00 0.0000E+00 !
ELEMENT O 1/2_MOLE_O2(G) 1.5999E+01 4.3410E+03 1.0252E+02 !
ELEMENT OS HCP_A3 1.9020E+02 0.0000E+00 3.2635E+01 !
ELEMENT P WHITE_P 3.0974E+01 0.0000E+00 0.0000E+00 !
ELEMENT PA BCT_AA 2.3104E+02 0.0000E+00 0.0000E+00 !
ELEMENT PB FCC_A1 2.0720E+02 6.8785E+03 6.4785E+01 !
ELEMENT PD FCC_A1 1.0642E+02 5.4685E+03 3.7823E+01 !
ELEMENT PR DHCP 1.4091E+02 0.0000E+00 0.0000E+00 !
ELEMENT PT FCC_A1 1.9508E+02 5.7237E+03 4.1631E+01 !
ELEMENT PU ALPHA_PU 2.4406E+02 0.0000E+00 0.0000E+00 !
ELEMENT RB BCC_A2 8.5468E+01 7.4894E+03 7.6776E+01 !
ELEMENT RE HCP_A3 1.8621E+02 5.3555E+03 3.6526E+01 !
ELEMENT RH FCC_A1 1.0291E+02 4.9204E+03 3.1505E+01 !
ELEMENT RU HCP_A3 1.0107E+02 4.6024E+03 2.8535E+01 !
ELEMENT S ORTHORHOMBIC_S 3.2066E+01 0.0000E+00 0.0000E+00 !
ELEMENT SB RHOMBOHEDRAL_A7 1.2175E+02 5.8702E+03 4.5522E+01 !
ELEMENT SC HCP_A3 4.4956E+01 0.0000E+00 0.0000E+00 !
ELEMENT SE HEXAGONAL_A8 7.8960E+01 5.5145E+03 4.1966E+01 !
ELEMENT SI DIAMOND_A4 2.8085E+01 3.2175E+03 1.8820E+01 !
ELEMENT SM RHOMBOHEDRAL_SM 1.5036E+02 0.0000E+00 0.0000E+00 !
ELEMENT SN BCT_A5 1.1871E+02 6.3220E+03 5.1195E+01 !
ELEMENT SR FCC_A1 8.7620E+01 0.0000E+00 0.0000E+00 !
ELEMENT TA BCC_A2 1.8095E+02 5.6819E+03 4.1472E+01 !
ELEMENT TB HCP_A3 1.5893E+02 0.0000E+00 0.0000E+00 !
ELEMENT TC HCP_A3 9.7907E+01 0.0000E+00 0.0000E+00 !
ELEMENT TE HEXAGONAL_A8 1.2760E+02 6.1212E+03 4.9497E+01 !
ELEMENT TH FCC_A1 2.3204E+02 0.0000E+00 0.0000E+00 !
ELEMENT TI HCP_A3 4.7880E+01 4.8100E+03 3.0648E+01 !
ELEMENT TL HCP_A3 2.0438E+02 6.8283E+03 6.4183E+01 !
ELEMENT TM HCP_A3 1.6893E+02 7.3973E+03 7.4015E+01 !
ELEMENT U ORTHORHOMBIC_A20 2.3803E+02 0.0000E+00 0.0000E+00 !
ELEMENT V BCC_A2 5.0941E+01 4.5070E+03 3.0890E+01 !
ELEMENT W BCC_A2 1.8385E+02 4.9700E+03 3.2620E+01 !
ELEMENT Y HCP_A3 8.8906E+01 0.0000E+00 0.0000E+00 !
ELEMENT YB FCC_A1 1.7304E+02 0.0000E+00 0.0000E+00 !
ELEMENT ZN HCP_A3 6.5390E+01 5.6568E+03 4.1631E+01 !
ELEMENT ZR HCP_A3 9.1224E+01 5.5663E+03 3.9181E+01 !
PHASE LIQUID % 1 1 !
CONSTITUENT LIQUID : AG,AL,AM,AS,AU,B,BA,BE,BI,C,CA,CD,CE,CO,CR,CS,CU,DY,ER,
EU,FE,GA,GD,GE,HF,HG,HO,IN,IR,K,LA,LI,LU,MG,MN,MO,N,NA,NB,ND,NI,NP,O,OS,P,PA,
PB,PD,PR,PT,PU,RB,RE,RH,RU,S,SB,SC,SE,SI,SM,SN,SR,TA,TB,TC,TE,TH,TI,TL,TM,U,V,
W,Y,YB,ZN,ZR : !
"""
dbf = Database(TDB)
assert len(dbf.elements) == 80
assert len(dbf.phases['LIQUID'].constituents[0]) == 78 # No VA or /-
reloaded_dbf = Database(dbf.to_string(fmt='tdb'))
dbf == reloaded_dbf
assert len(dbf.elements) == len(reloaded_dbf.elements)
assert len(dbf.phases['LIQUID'].constituents[0]) == len(
reloaded_dbf.phases['LIQUID'].constituents[0])
