Pycalphad "Failed while parsing" Yttrium from light alloys database

Question

The code in question is just 2 lines used to import the "COST507 database for light alloys" (downloaded from the opencalphad homepage http://www.opencalphad.com/).

from pycalphad import Database
db = Database('COST507.tdb')

This is the error it returns:

Failed while parsing:  ELEMENT Y HCP_A3 8.89059+01 5.9664E+03 4.4434E+01 
Tokens: None

---------------------------------------------------------------------------
ParseException                            Traceback (most recent call last)
<ipython-input-6-84bd58f009b2> in <module>
      1 from pycalphad import Database
----> 2 db = Database('COST507.tdb')

~\Anaconda3\envs\pycalphad_env\lib\site-packages\pycalphad\io\database.py in __new__(cls, *args)
    127             elif fname.find('\n') == -1:
    128                 # Single-line string; it's probably a filename
--> 129                 return cls.from_file(fname, fmt=fmt)
    130             else:
    131                 # Newlines found: probably a full database string

~\Anaconda3\envs\pycalphad_env\lib\site-packages\pycalphad\io\database.py in from_file(fname, fmt)
    221         try:
    222             dbf = Database()
--> 223             format_registry[fmt.lower()].read(dbf, fd)
    224         finally:
    225             # Close file descriptors created in this routine

~\Anaconda3\envs\pycalphad_env\lib\site-packages\pycalphad\io\tdb.py in read_tdb(dbf, fd)
    911         tokens = None
    912         try:
--> 913             tokens = _tdb_grammar().parseString(command)
    914             _TDB_PROCESSOR[tokens[0]](dbf, *tokens[1:])
    915         except ParseException:

~\Anaconda3\envs\pycalphad_env\lib\site-packages\pyparsing.py in parseString(self, instring, parseAll)
   1953                 if getattr(exc, '__traceback__', None) is not None:
   1954                     exc.__traceback__ = self._trim_traceback(exc.__traceback__)
-> 1955                 raise exc
   1956         else:
   1957             return tokens

~\Anaconda3\envs\pycalphad_env\lib\site-packages\pyparsing.py in parseImpl(self, instring, loc, doActions)
   3782                 return loc + 1, "\n"
   3783             else:
-> 3784                 raise ParseException(instring, loc, self.errmsg, self)
   3785         elif loc == len(instring):
   3786             return loc + 1, []

ParseException: Expected {{"ELEMENT" W:(ABCD...) [Suppress:(W:(ABCD...))] [Suppress:({Re:('[-+]?([0-9]+\\.(?!([0-9]|[eE])))|([0-9]*\\.?[0-9]+([eE][-+]?[0-9]+)?)')}...)] LineEnd} | {"SPECIES" W:(ABCD...) [Suppress:("%")] Group:({{W:(ABCD...) [Re:('[-+]?([0-9]+\\.(?!([0-9]|[eE])))|([0-9]*\\.?[0-9]+([eE][-+]?[0-9]+)?)')]}}...) [{Suppress:("/") W:(+-01...)}] LineEnd} | {"TYPE_DEFINITION" Suppress:(<SP><TAB><CR><LF>) !W:( !) SkipTo:(LineEnd)} | {"FUNCTION" W:(ABCD...) {{Re:('[-+]?([0-9]+\\.(?!([0-9]|[eE])))|([0-9]*\\.?[0-9]+([eE][-+]?[0-9]+)?)') | [","]...} {{SkipTo:(";") Suppress:(";") [Suppress:(",")]... [Re:('[-+]?([0-9]+\\.(?!([0-9]|[eE])))|([0-9]*\\.?[0-9]+([eE][-+]?[0-9]+)?)')] Suppress:({W:(YNyn) | <SP><TAB><CR><LF>})}}...}} | {"ASSESSED_SYSTEMS" SkipTo:(LineEnd)} | {"DEFINE_SYSTEM_DEFAULT" SkipTo:(LineEnd)} | {"DEFAULT_COMMAND" SkipTo:(LineEnd)} | {"DATABASE_INFO" SkipTo:(LineEnd)} | {"VERSION_DATE" SkipTo:(LineEnd)} | {"REFERENCE_FILE" SkipTo:(LineEnd)} | {"ADD_REFERENCES" SkipTo:(LineEnd)} | {"LIST_OF_REFERENCES" SkipTo:(LineEnd)} | {"TEMPERATURE_LIMITS" SkipTo:(LineEnd)} | {"PHASE" W:(ABCD...) Suppress:(<SP><TAB><CR><LF>) !W:( !) Suppress:(<SP><TAB><CR><LF>) Suppress:(W:(0123...)) Group:({Re:('[-+]?([0-9]+\\.(?!([0-9]|[eE])))|([0-9]*\\.?[0-9]+([eE][-+]?[0-9]+)?)')}...) LineEnd} | {"CONSTITUENT" W:(ABCD...) Suppress:(<SP><TAB><CR><LF>) Suppress:(":") Group:(Group:({{[Suppress:(",")] {W:(ABCD...) [Suppress:("%")]}}}...) [: Group:({{[Suppress:(",")] {W:(ABCD...) [Suppress:("%")]}}}...)]...) Suppress:(":") LineEnd} | {"PARAMETER" {"BMAGN" | "DF" | "DQ" | "G" | "GD" | "L" | "MF" | "MQ" | "NT" | "TC" | "THETA" | "V0" | "VS"} Suppress:("(") W:(ABCD...) [{Suppress:("&") W:(ABCD...)}] Suppress:(",") Group:(Group:({{[Suppress:(",")] {W:(ABCD...) [Suppress:("%")]}}}...) [: Group:({{[Suppress:(",")] {W:(ABCD...) [Suppress:("%")]}}}...)]...) [{Suppress:(";") W:(0123...)}] Suppress:(")") {{Re:('[-+]?([0-9]+\\.(?!([0-9]|[eE])))|([0-9]*\\.?[0-9]+([eE][-+]?[0-9]+)?)') | [","]...} {{SkipTo:(";") Suppress:(";") [Suppress:(",")]... [Re:('[-+]?([0-9]+\\.(?!([0-9]|[eE])))|([0-9]*\\.?[0-9]+([eE][-+]?[0-9]+)?)')] Suppress:({W:(YNyn) | <SP><TAB><CR><LF>})}}...}}}, found '+'  (at char 25), (line:1, col:26)
```

Answer 1

Thanks to Tyberius for pointing out one issue in the database in their comment.

The pycalphad database parser is strict, but also tries to prevent ambiguities or mistakes.

I made the following corrections:

• Changed ELEMENT Y HCP_A3 8.89059+01 5.9664E+03 4.4434E+01 ! to ELEMENT Y HCP_A3 8.89059E+01 5.9664E+03 4.4434E+01 (adding E to the exponent of the mass)
• Changed the parameter PARAMETER L(B4M3,B:HF,TI;0) 298.15 !.0E-4; 6000.00 N ! to PARAMETER L(B4M3,B:HF,TI;0) 298.15 1.0E-4; 6000.00 N ! (assuming that !.0E-4 should be 1.0E-4).
• Commented out the following type definition because it is not yet supported by pycalphad (it will not affect correctness) TYPE_DEF R IF(AL AND FE) THEN TDB RESTORE_PH AL5FE4 !
• Fixed several incorrectly formatted reference keys, REF: 0 and REF: 3, (spaces are not allowed in reference keys)

You can find a corrected version that works with pycalphad here. I'm not sure if there's a better way to share this relatively large file in a more permanent and StackExchange-approved way.