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FIX: tdb: Allow TEMPERATURE_LIMITS and commas in low-temperature limits.
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@richardotis
richardotis committed Nov 30, 2017
1 parent c1bfb79 commit 94dfcd2
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6 changes: 5 additions & 1 deletion pycalphad/io/tdb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -194,7 +194,7 @@ def _tdb_grammar(): #pylint: disable=R0914
param_types = MatchFirst([TCCommand(param_type) for param_type in TDB_PARAM_TYPES])
# Let sympy do heavy arithmetic / algebra parsing for us
# a convenience function will handle the piecewise details
func_expr = Optional(float_number) + OneOrMore(SkipTo(';') \
func_expr = (float_number | ZeroOrMore(',').setParseAction(lambda t: 0.01)) + OneOrMore(SkipTo(';') \
+ Suppress(';') + ZeroOrMore(Suppress(',')) + Optional(float_number) + \
Suppress(Word('YNyn', exact=1) | White()))
# ELEMENT
Expand All @@ -216,6 +216,8 @@ def _tdb_grammar(): #pylint: disable=R0914
cmd_defcmd = TCCommand('DEFAULT_COMMAND') + SkipTo(LineEnd())
# LIST_OF_REFERENCES
cmd_lor = TCCommand('LIST_OF_REFERENCES') + SkipTo(LineEnd())
# TEMPERATURE_LIMITS
cmd_templim = TCCommand('TEMPERATURE_LIMITS') + SkipTo(LineEnd())
# PHASE
cmd_phase = TCCommand('PHASE') + symbol_name + \
Suppress(White()) + CharsNotIn(' !', min=1) + Suppress(White()) + \
Expand All @@ -240,6 +242,7 @@ def _tdb_grammar(): #pylint: disable=R0914
cmd_defsysdef | \
cmd_defcmd | \
cmd_lor | \
cmd_templim | \
cmd_phase | \
cmd_constituent | \
cmd_parameter
Expand Down Expand Up @@ -345,6 +348,7 @@ def _setitem_raise_duplicates(dictionary, key, value):
'ASSESSED_SYSTEMS': _unimplemented,
'DEFAULT_COMMAND': _unimplemented,
'LIST_OF_REFERENCES': _unimplemented,
'TEMPERATURE_LIMITS': _unimplemented,
'PHASE': _process_phase,
'CONSTITUENT': \
lambda db, name, c: db.add_phase_constituents(
Expand Down
318 changes: 318 additions & 0 deletions pycalphad/tests/test_database.py
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Original file line number Diff line number Diff line change
Expand Up @@ -421,3 +421,321 @@ def test_database_parsing_of_floats_with_multiple_leading_zeros():
ELEMENT CU FCC_A1 00.546 5004.0 33.15 !"""
dbf = Database.from_string(tdb_string, fmt='tdb')
assert "CU" in dbf.elements


def test_comma_templims():
"""Accept TEMPERATURE_LIMITS and default-limit commas."""
tdb_string = """
ELEMENT VA VACUUM 0.0 0.0 0.0 !
ELEMENT AL FCC_A1 26.98154 4540. 28.30 !
ELEMENT C GRAPHITE 12.011 1054.0 5.7423 !
ELEMENT CO HCP_A3 58.9332 4765.567 30.0400 !
ELEMENT CR BCC_A2 51.996 4050.0 23.5429 !
ELEMENT FE BCC_A2 55.847 4489.0 27.2797 !
ELEMENT MN CBCC_A12 54.9380 4995.696 32.2206 !
ELEMENT NI FCC_A1 58.69 4787.0 29.7955 !
$ ------------------------------------------------------------------------------
$ Phase definitions
$
PHASE LIQUID:L % 1 1 !
CONST LIQUID:L : AL C CO CR FE MN NI : !
$
$ Fcc (cF4, Fm-3m) and MeX (cF8, Fm-3m)
$
PHASE FCC_A1 %A 2 1 1 !
CONST FCC_A1 : AL% CO% CR FE% MN% NI% : C VA% : !
$
$ Disordered part of FCC_4SL, identical to FCC_A1
$
PHASE A1_FCC %A 2 1 1 !
CONST A1_FCC : AL CO CR FE MN NI : C VA% : !
$
$ Prototype AuCu3 (cP4, Pm-3m, L1_2) and AuCu (tP4, P4/mmm, L1_0)
$
PHASE FCC_4SL:F %AY 5 0.25 0.25 0.25 0.25 1 !
CONST FCC_4SL:F : AL CO CR FE MN NI : AL CO CR FE MN NI
: AL CO CR FE MN NI : AL CO CR FE MN NI : C VA% : !
$
$ Bcc (cI2, Im-3m)
$
PHASE BCC_A2 %B 2 1 3 !
CONST BCC_A2 : AL CO CR% FE% MN% NI : C VA% : !
$
$ Disordered part of B2_BCC, identical to BCC_A2 (except Va)
$
PHASE A2_BCC %B 2 1 3 !
CONST A2_BCC : AL CO CR FE MN NI VA : C VA% : !
$
$ Prototype CsCl (cP2, Pm-3m)
$
PHASE B2_BCC %BO 3 0.5 0.5 3 !
CONST B2_BCC : AL CO CR FE MN% NI VA : AL CO CR FE MN NI% VA : C VA% : !
$
$ Hcp (hP2, P6_3/mmc) and Me2X (NiAs-type, hP4, P6_3/mmc, B8_1)
$
PHASE HCP_A3 %A 2 1 0.5 !
CONST HCP_A3 : AL CO% CR FE MN NI : C VA% : !
$
$ Prototype C (cF8, Fd-3m)
$
PHASE DIAMOND_A4 % 1 1 !
CONST DIAMOND_A4 : C : !
$
$ Prototype C (hP4, P6_3/mmc)
$
PHASE GRAPHITE_A9 % 1 1 !
CONST GRAPHITE_A9 : C : !
$
$ Prototype alpha-Mn (cI58, I-43m)
$
PHASE CBCC_A12 %A 2 1 1 !
CONST CBCC_A12 : AL CO CR FE MN% NI : C VA% : !
$
$ Prototype beta-Mn (cP20, P4_132)
$
PHASE CUB_A13 % 2 1 1 !
CONST CUB_A13 : AL CO CR FE MN% NI : C VA% : !
$
$ Prototype Al4C3 (hR7, R-3m)
$
PHASE AL4C3_D71 % 2 4 3 !
CONST AL4C3_D71 : AL : C : !
$
$ Prototype Al5Co2 (hP28, P6_3/mmc), also Al10Fe3Ni
$
PHASE AL5CO2_D811 % 2 5 2 !
CONST AL5CO2_D811 : AL : CO FE NI : !
$
$ Unknown structure
$
PHASE AL3CO % 2 3 1 !
CONST AL3CO : AL : CO : !
$
$ Prototype Al19Co6 (mC100, C2/m)
$
PHASE AL13CO4 % 2 13 4 !
CONST AL13CO4 : AL : CO : !
$
$ Prototype Al9Co2 (mP22, P2_1/c), also Al9FeNi
$
PHASE AL9CO2 % 2 9 2 !
CONST AL9CO2 : AL : CO FE NI : !
$
$ Prototype Al45V7 (mC104, C2/m)
$
PHASE AL13CR2 % 2 13 2 !
CONST AL13CR2 : AL : CR : !
$
$ Prototype Al5Cr (mC732, C2/c)
$
PHASE AL11CR2 % 3 10 1 2 !
CONST AL11CR2 : AL : AL : CR : !
$
$ Prototype Al4Mn-mu (hP574, P6_3/mmc)
$
PHASE AL4CR % 2 4 1 !
CONST AL4CR : AL : CR : !
$
$ Unknown structure
$
PHASE AL9CR4_H % 2 9 4 !
CONST AL9CR4_H : AL : CR : !
$
$ Prototype Al9Cr4 (cI52, I-43m ?)
$
PHASE AL9CR4_L % 2 9 4 !
CONST AL9CR4_L : AL : CR : !
$
$ Prototype Cu5Zn8 (cI52, I-43m)
$
PHASE AL8CR5_D82 % 2 8 5 !
CONST AL8CR5_D82 : AL : CR : !
$
$ Prototype Al8Cr5 (hR26, R3m)
$
PHASE AL8CR5_D810 % 2 8 5 !
CONST AL8CR5_D810 : AL : CR : !
$
$ Prototype MoSi2 (tI6, I4/mmm)
$
PHASE ALCR2_C11B % 2 1 2 !
CONST ALCR2_C11B : AL : CR : !
$
$ Prototype Al13Fe4 (mC102, C2/m)
$
PHASE AL13FE4 % 3 0.6275 0.235 0.1375 !
CONST AL13FE4 : AL : FE% MN NI : AL VA : !
$
$ Prototype Al5Fe2 (oC24, Cmcm)
$ Al5Fe2 does not have the Al5Co2 (D8_11) structure
$
PHASE AL5FE2 % 2 5 2 !
CONST AL5FE2 : AL : FE% NI : !
$
$ Prototype Al2Fe (aP18, P1)
$
PHASE AL2FE % 2 2 1 !
CONST AL2FE : AL : FE% NI : !
$
$ Prototype Cu8Zn5 (cI52, I-43m)
$
PHASE AL8FE5_D82 % 2 8 5 !
CONST AL8FE5_D82 : AL FE : AL FE : !
$
$ Decagonal (quasicrystal)
$
PHASE AL71FE5NI24 % 3 0.71 0.05 0.24 !
CONST AL71FE5NI24 : AL : FE : NI : !
$
$ Prototype Al12W (cI26, Im-3)
$
PHASE AL12MN % 2 12 1 !
CONST AL12MN : AL : MN : !
$
$ Prototype Al6Mn (oC28, Cmcm)
$
PHASE AL6MN_D2H % 2 6 1 !
CONST AL6MN_D2H : AL : FE MN% : !
$
$ Prototype lambda-Al4Mn (hP586, P6_3/m)
$
PHASE AL4MN_LAMBDA % 2 0.81162 0.18838 !
CONST AL4MN_LAMBDA : AL : MN : !
$
$ Prototype mu-Al4Mn (hP574, P6_3/mmc)
$
PHASE AL4MN_MU % 2 4 1 !
CONST AL4MN_MU : AL : FE MN% : !
$
$ Prototype Al11Mn4 (aP15, P-1)
$
PHASE AL11MN4_LT % 2 11 4 !
CONST AL11MN4_LT : AL : MN : !
$
$ Prototype Al3Mn (oP156, Pnma)
$
PHASE AL11MN4_HT % 3 9 2 2 !
CONST AL11MN4_HT : AL : AL MN : MN : !
$
$ Prototype Al8Cr5 (hR26, R3m)
$
PHASE AL8MN5_D810 % 3 12 5 9 !
CONST AL8MN5_D810 : AL : MN : AL FE MN : !
$
$ Prototype Fe3C (oP16, Pnma)
$
PHASE AL3NI_D011 % 2 0.75 0.25 !
CONST AL3NI_D011 : AL : FE NI% : !
$
$ Prototype Al3Ni2 (hP5, P-3m1)
$
PHASE AL3NI2_D513 % 3 3 2 1 !
CONST AL3NI2_D513 : AL : AL FE NI% : NI VA% : !
$
$ Prototype Ga4Ni3 (cI112, Ia-3d)
$
PHASE AL4NI3 % 2 4 3 !
CONST AL4NI3 : AL : NI : !
$
$ Prototype Ga3Pt5 (oC16, Cmmm)
$
PHASE AL3NI5 % 2 0.375 0.625 !
CONST AL3NI5 : AL : NI : !
$
$ Prototype Cr3C2 (oP20, Pnma)
$
PHASE CR3C2_D510 % 2 3 2 !
CONST CR3C2_D510 : CO CR% : C : !
$
$ Similar to alpha-Mn (cI58)
$
PHASE CR3MN5 % 2 3 5 !
CONST CR3MN5 : CR : MN : !
$
$ Prototype MoPt2 (oP6, Immm)
$
PHASE CRNI2 % 2 1 2 !
CONST CRNI2 : CR : NI : !
$
$ Prototype Cr23C6 (cF116, Fm-3m)
$
PHASE M23C6_D84 % 3 20 3 6 !
CONST M23C6_D84 : CO CR FE MN NI : CO CR FE MN NI : C : !
$
$ Prototype Fe3C (oP16, Pnma)
$
PHASE CEMENTITE_D011 % 2 3 1 !
CONST CEMENTITE_D011 : CO CR FE MN NI : C : !
$
$ Prototype Mn5C2 (mC28, C2/c), Haegg carbide, chi
$
PHASE M5C2 % 2 5 2 !
CONST M5C2 : FE MN : C : !
$
$ Prototype Cr7C3 (oP40, Pnma)
$
PHASE M7C3_D101 % 2 7 3 !
CONST M7C3_D101 : CO CR FE MN NI : C : !
$
$ Prototype CaTiO3 (cP5, Pm-3m)
$
PHASE KAPPA_E21 % 3 1 3 1 !
CONST KAPPA_E21 : AL : CO FE MN NI : C% VA : !
$
$ Prototype Cr2AlC (hP8, P6_3/mmc)
$
PHASE MAX_PHASE % 3 2 1 1 !
CONST MAX_PHASE : AL CR% : AL : C : !
$
$ Prototype CrFe (tP30, P4_2/mnm)
$
PHASE SIGMA_D8B % 3 10 4 16 !
CONST SIGMA_D8B : AL CO FE MN NI : CR : AL CO CR FE MN NI : !
$
$ Prototype CrFe (tP30, P4_2/mnm, D8b)
$
PHASE HIGH_SIGMA % 3 10 4 16 !
CONST HIGH_SIGMA : AL CO FE MN NI : CR : AL CO FE CR MN NI : !
$ ------------------------------------------------------------------------------
$ Defaults
$
DEFINE-SYSTEM-DEFAULT ELEMENT 2 !
DEFAULT-COM DEFINE_SYSTEM_ELEMENT VA !
DEFAULT-COM REJECT_PHASE FCC_A1 BCC_A2 !
$DEFAULT-COM REJECT_PHASE A1_FCC FCC_4SL A2_BCC B2_BCC !
TYPE-DEF % SEQ * !
TYPE-DEF A GES AMEND_PHASE_DESCRIPTION @ MAGNETIC -3 0.28 !
TYPE-DEF B GES AMEND_PHASE_DESCRIPTION @ MAGNETIC -1 0.4 !
TYPE-DEF O GES AMEND_PHASE_DESCRIPTION B2_BCC DIS_PART A2_BCC !
TYPE-DEF Y GES AMEND_PHASE_DESCRIPTION FCC_4SL DIS_PART A1_FCC !
FUNCTION ZERO 298.15 0; 6000 N !
FUNCTION UN_ASS 298.15 0; 6000 N !
FUNCTION R 298.15 +8.31451; 6000 N !
$ ------------------------------------------------------------------------------
$ Element data
$ ------------------------------------------------------------------------------
$ Al
$
$ BCT_A5 and DIAMOND_A4 added in unary 3.0
$
PAR G(FCC_A1,AL:VA),, +GHSERAL; 2900 N 91Din !
PAR G(A1_FCC,AL:VA),, +GHSERAL; 2900 N 91Din !
PAR G(BCC_A2,AL:VA),, +GHSERAL+10083-4.813*T; 2900 N 91Din !
PAR G(A2_BCC,AL:VA),, +GHSERAL+10083-4.813*T; 2900 N 91Din !
PAR G(HCP_A3,AL:VA),, +GHSERAL+5481-1.8*T; 2900 N 91Din !
PAR G(CBCC_A12,AL:VA),, +GHSERAL
+10083.4-4.813*T; 2900 N 91Din !
PAR G(CUB_A13,AL:VA),, +GHSERAL
+10920.44-4.8116*T; 2900 N 91Din !
PAR G(BCT_A5,AL),, +GHSERAL+10083-4.813*T; 2900 N SGCOST !
PAR G(DIAMOND_A4,AL),, +GHSERAL+30*T; 2900 N SGCOST !
FUNCTION GHSERAL 298.15 -7976.15+137.093038*T-24.3671976*T*LN(T)
-0.001884662*T**2-8.77664E-07*T**3+74092*T**(-1);
700.00 Y -11276.24+223.048446*T-38.5844296*T*LN(T)
+0.018531982*T**2 -5.764227E-06*T**3+74092*T**(-1);
933.47 Y -11278.378+188.684153*T-31.748192*T*LN(T)
-1.230524E+28*T**(-9);
2900.00 N !
"""
dbf = Database.from_string(tdb_string, fmt='tdb')
assert "AL" in dbf.elements

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