pycalphad.io package¶
Submodules¶
pycalphad.io.database module¶
The database module provides support for reading and writing data types associated with structured thermodynamic/kinetic data.
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class
pycalphad.io.database.
Database
(*args)[source]¶ Bases:
object
Structured thermodynamic and/or kinetic data.
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elements
¶ Set of elements in database.
- Type
set
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species
¶ Set of species in database.
- Type
set
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phases
¶ Phase objects indexed by their system-local name.
- Type
dict
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symbols
¶ SymPy objects indexed by their name (FUNCTIONs in Thermo-Calc).
- Type
dict
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references
¶ Reference objects indexed by their system-local identifier.
- Type
dict
Examples
>>> mydb = Database(open('crfeni_mie.tdb')) >>> mydb = Database('crfeni_mie.tdb') >>> f = StringIO(u'$a complete TDB file as a string\n') >>> mydb = Database(f)
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add_parameter
(param_type, phase_name, constituent_array, param_order, param, ref=None, diffusing_species=None, force_insert=True)[source]¶ Add a parameter.
- Parameters
param_type (str) – Type name of the parameter, e.g., G, L, BMAGN.
phase_name (str) – Name of the phase.
constituent_array (list) – Configuration of the sublattices (elements and/or species).
param_order (int) – Polynomial order of the parameter.
param (object) – Abstract representation of the parameter, e.g., in SymPy format.
ref (str, optional) – Reference for the parameter.
diffusing_species (str, optional) – (If kinetic parameter) Diffusing species for this parameter.
force_insert (bool, optional) – If True, inserts into the database immediately. False is a delayed insert (for performance).
Examples
None yet.
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add_phase
(phase_name, model_hints, sublattices)[source]¶ Add a phase.
- Parameters
phase_name (string) – System-local name of the phase.
model_hints (dict) – Structured “hints” for a Model trying to read this phase. Hints for major constituents and typedefs (Thermo-Calc) go here.
sublattices (list) – Site ratios of sublattices.
Examples
None yet.
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add_phase_constituents
(phase_name, constituents)[source]¶ Add a phase.
- Parameters
phase_name (string) – System-local name of the phase.
constituents (list) – Possible phase constituents (elements and/or species).
Examples
None yet.
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add_structure_entry
(local_name, global_name)[source]¶ Define a relation between the system-local name of a phase and a “global” identifier. This is used to link crystallographically similar phases known by different colloquial names.
- Parameters
local_name (string) – System-local name of the phase.
global_name (object) – Abstract representation of symbol, e.g., in SymPy format.
Examples
None yet.
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static
from_file
(fname, fmt=None)[source]¶ Create a Database from a file.
- Parameters
fname (str or file-like) – File name/descriptor to read.
fmt (str, optional) – File format. If not specified, an attempt at auto-detection is made.
- Returns
dbf – Database from file.
- Return type
Examples
None yet.
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classmethod
from_string
(data, **kwargs)[source]¶ Returns Database from a string in the specified format. This function is a wrapper for calling from_file with StringIO.
- Parameters
data (str) – Raw database string in the specified format.
kwargs (optional) – See keyword arguments for from_file.
- Returns
dbf
- Return type
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process_parameter_queue
()[source]¶ Process the queue of parameters so they are added to the TinyDB in one transaction. This avoids repeated (expensive) calls to insert().
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static
register_format
(fmt, read=None, write=None)[source]¶ Add support for reading and/or writing the specified format.
- Parameters
fmt (str) – Format.
read (callable, optional) – Read function with arguments (Database, file_descriptor)
write (callable, optional) – Write function with arguments (Database, file_descriptor)
Examples
None yet.
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search
(query)[source]¶ Search for parameters matching the specified query.
- Parameters
query (object) – Structured database query in TinyDB format.
Examples
>>>> from tinydb import where >>>> db = Database() >>>> eid = db.add_parameter(…) #TODO >>>> db.search(where(‘eid’) == eid)
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to_file
(fname, fmt=None, if_exists='raise', **write_kwargs)[source]¶ Write the Database to a file.
- Parameters
fname (str or file-like) – File name/descriptor to write.
fmt (str, optional) – File format. If not specified, an attempt at auto-detection is made.
if_exists (string, optional ['raise', 'rename', 'overwrite']) – Strategy if ‘fname’ already exists. The ‘raise’ option (default) will raise a FileExistsError. The ‘rename’ option will append the date/time to the filename. The ‘overwrite’ option will overwrite the file. This argument is ignored if ‘fname’ is file-like.
write_kwargs (optional) – Keyword arguments to pass to write function.
Examples
None yet.
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exception
pycalphad.io.database.
DatabaseExportError
[source]¶ Bases:
Exception
Raised when a database cannot be written.
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class
pycalphad.io.database.
DatabaseFormat
(read, write)¶ Bases:
tuple
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read
¶ Alias for field number 0
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write
¶ Alias for field number 1
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class
pycalphad.io.database.
Phase
[source]¶ Bases:
object
Phase in the database.
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name
¶ System-local name of the phase.
- Type
string
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constituents
¶ Possible sublattice constituents (elements and/or species).
- Type
tuple of frozenset
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sublattices
¶ Site ratios of sublattices.
- Type
list
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model_hints
¶ Structured “hints” for a Model trying to read this phase. Hints for major constituents and typedefs (Thermo-Calc) go here.
- Type
dict
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pycalphad.io.grammar module¶
“Common pyparsing grammar patterns.
pycalphad.io.tdb module¶
The tdb module provides support for reading and writing databases in Thermo-Calc TDB format.
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class
pycalphad.io.tdb.
TCCommand
(matchString, identChars=None)[source]¶ Bases:
pyparsing.CaselessKeyword
Parser element for dealing with Thermo-Calc command abbreviations.
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class
pycalphad.io.tdb.
TCPrinter
(settings=None)[source]¶ Bases:
sympy.printing.str.StrPrinter
Prints Thermo-Calc style function expressions.
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pycalphad.io.tdb.
read_tdb
(dbf, fd)[source]¶ Parse a TDB file into a pycalphad Database object.
- Parameters
dbf (Database) – A pycalphad Database.
fd (file-like) – File descriptor.
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pycalphad.io.tdb.
reflow_text
(text, linewidth=80)[source]¶ Add line breaks to ensure text doesn’t exceed a certain line width.
- Parameters
text (str) –
linewidth (int, optional) –
- Returns
reflowed_text
- Return type
str
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pycalphad.io.tdb.
write_tdb
(dbf, fd, groupby='subsystem', if_incompatible='warn')[source]¶ Write a TDB file from a pycalphad Database object.
The goal is to produce TDBs that conform to the most restrictive subset of database specifications. Some of these can be adjusted for automatically, such as the Thermo-Calc line length limit of 78. Others require changing the database in non-trivial ways, such as the maximum length of function names (8). The default is to warn the user when attempting to write an incompatible database and the user must choose whether to warn and write the file anyway or to fix the incompatibility.
Currently the supported compatibility fixes are: - Line length <= 78 characters (Thermo-Calc) - Function names <= 8 characters (Thermo-Calc)
The current unsupported fixes include: - Keyword length <= 2000 characters (Thermo-Calc) - Element names <= 2 characters (Thermo-Calc) - Phase names <= 24 characters (Thermo-Calc)
Other TDB compatibility issues required by Thermo-Calc or other software should be reported to the issue tracker.
- Parameters
dbf (Database) – A pycalphad Database.
fd (file-like) – File descriptor.
groupby (['subsystem', 'phase'], optional) – Desired grouping of parameters in the file.
if_incompatible (string, optional ['raise', 'warn', 'fix']) – Strategy if the database does not conform to the most restrictive database specification. The ‘warn’ option (default) will write out the incompatible database with a warning. The ‘raise’ option will raise a DatabaseExportError. The ‘ignore’ option will write out the incompatible database silently. The ‘fix’ option will rectify the incompatibilities e.g. through name mangling.
pycalphad.io.tdb_keywords module¶
This module defines valid Thermo-Calc TDB keywords and handles abbreviations. Note that not all of these keywords are fully supported yet.
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pycalphad.io.tdb_keywords.
expand_keyword
(possible, candidate)[source]¶ Expand an abbreviated keyword based on the provided list.
- Parameters
possible (list of str) – Possible keywords for ‘candidate’ to be matched against.
candidate (str) – Abbreviated keyword to expand.
- Returns
- Return type
list of str of matching expanded keywords
Examples
None yet.