@@ -1514,30 +1514,30 @@ def make_error_message(reactants, message=''):
15141514 boo = True
15151515 if boo :
15161516 raise ValueError ("Error Occurred. See log for details." )
1517- def check_surface_thermo_groups_have_surface_attributes (self , group_name , group ):
1518- """
1519- Tests that each entry in the surface thermo groups has a 'metal' and 'facet' attribute,
1520- describing which metal the data came from.
1521- """
1522- failed = False
1523- for entry in group .entries .values ():
1524- if isinstance (entry .data , rmgpy .thermo .thermodata .ThermoData ):
1525- if 'Pt' in group_name :
1526- if entry .metal is not 'Pt' :
1527- logging .error (f'Expected { entry } metal attribute in { group_name } group to match Pt, but was { entry .metal } ' )
1528- failed = True
1529- if '111' in group_name :
1530- if entry .facet is not '111' :
1531- logging .error (f'Expected { entry } facet attribute in { group_name } group to match 111, but was { entry .facet } ' )
1532- failed = True
1533- if not entry .metal :
1534- logging .error (f'Expected a metal attribute for { entry } in { group_name } group but found { entry .metal !r} ' )
1535- failed = True
1536- if not entry .facet :
1537- logging .error (f'Expected a facet attribute for { entry } in { group_name } group but found { entry .facet !r} ' )
1538- failed = True
1539- if failed :
1540- raise ValueError ("Error occured in databaseTest. Please check log warnings for all error messages." )
1517+ # def check_surface_thermo_groups_have_surface_attributes(self, group_name, group):
1518+ # """
1519+ # Tests that each entry in the surface thermo groups has a 'metal' and 'facet' attribute,
1520+ # describing which metal the data came from.
1521+ # """
1522+ # failed = False
1523+ # for entry in group.entries.values():
1524+ # if isinstance(entry.data, rmgpy.thermo.thermodata.ThermoData):
1525+ # if 'Pt' in group_name:
1526+ # if entry.metal is not 'Pt':
1527+ # logging.error(f'Expected {entry} metal attribute in {group_name} group to match Pt, but was {entry.metal}')
1528+ # failed = True
1529+ # if '111' in group_name:
1530+ # if entry.facet is not '111':
1531+ # logging.error(f'Expected {entry} facet attribute in {group_name} group to match 111, but was {entry.facet}')
1532+ # failed = True
1533+ # if not entry.metal:
1534+ # logging.error(f'Expected a metal attribute for {entry} in {group_name} group but found {entry.metal!r}')
1535+ # failed = True
1536+ # if not entry.facet:
1537+ # logging.error(f'Expected a facet attribute for {entry} in {group_name} group but found {entry.facet!r}')
1538+ # failed = True
1539+ # if failed:
1540+ # raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.")
15411541
15421542 def check_surface_thermo_libraries_have_surface_attributes (self , library_name , library ):
15431543 """
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