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davidfarinajrmazeau
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fixup! commented out check_surface_thermo_groups_have_surface_attributes db test
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testing/databaseTest.py

Lines changed: 24 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -1514,30 +1514,30 @@ def make_error_message(reactants, message=''):
15141514
boo = True
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if boo:
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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.")
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def check_surface_thermo_libraries_have_surface_attributes(self, library_name, library):
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"""

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