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ENH: Add support for database symmetry options #9

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11 changes: 11 additions & 0 deletions src/pycalphad_xml/CEF.rng
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Original file line number Diff line number Diff line change
Expand Up @@ -105,6 +105,17 @@
</oneOrMore>
</element>
</optional>
<optional>
<element name="Symmetry">
<a:documentation>Specification of sublattice symmetry.</a:documentation>
<attribute name="type">
<choice>
<value>FCC_4SL</value>
<value>BCC_4SL</value>
</choice>
</attribute>
</element>
</optional>
</interleave>
</element>
<zeroOrMore>
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5 changes: 4 additions & 1 deletion src/pycalphad_xml/parser.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
from pycalphad.io.tdb import _sympify_string, _process_reference_state, to_interval
from pycalphad.io.tdb import _sympify_string, _process_reference_state, _symmetry_added_parameter, to_interval
from pycalphad import variables as v
from pycalphad import __version__ as pycalphad_version
from symengine import Piecewise, And, Symbol, S
Expand Down Expand Up @@ -360,6 +360,7 @@ def write_xml(dbf, fd, require_valid=True):
if ('symmetry_BCC_4SL' in model_hints.keys()):
if symmetry_node is not None:
raise ValueError('Multiple parameter symmetry options specified')
symmetry_node = objectify.SubElement(model_node, "Symmetry", type="BCC_4SL")
del model_hints['symmetry_BCC_4SL']
# ChemicalGroups
if "chemical_groups" in model_hints:
Expand All @@ -376,6 +377,8 @@ def write_xml(dbf, fd, require_valid=True):
raise ValueError('Not all model hints are supported: {}'.format(model_hints))

for param in dbf._parameters.all():
if _symmetry_added_parameter(dbf, param):
continue
phase_name = param['phase_name']
# Create phase implicitly if not defined
if phase_nodes.get(phase_name, None) is None:
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