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2 files changed +10
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lines changed Original file line number Diff line number Diff line change @@ -472,6 +472,7 @@ def _parse_space_group_symop_operation_xyz(self, block):
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sg_nameHall = (block .get ('_space_group_name_Hall' , '' ) or
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block .get ('_symmetry_space_group_name_Hall' , '' ))
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sg_nameHM = (block .get ('_space_group_name_H-M_alt' , '' ) or
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+ block .get ('_space_group_name_H-M_ref' , '' ) or
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block .get ('_symmetry_space_group_name_H-M' , '' ))
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self .cif_sgname = (sg_nameHall or sg_nameHM or None )
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sgid = (block .get ('_space_group_IT_number' , '' ) or
Original file line number Diff line number Diff line change @@ -71,6 +71,7 @@ class TestP_cif(unittest.TestCase):
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graphiteciffile = datafile ('graphite.cif' )
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cdsebulkpdffitfile = datafile ('CdSe_bulk.stru' )
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teiciffile = datafile ('TeI.cif' )
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+ refciffile = datafile ('Ni_ref.cif' )
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places = 6
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@@ -334,6 +335,14 @@ def test_spacegroup_anisotropy(self):
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self .assertTrue (all (stru .anisotropy ))
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return
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+ def test_spacegroup_ref (self ):
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+ "verify space group reference"
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+ pfile = self .pfile
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+ pfile .parseFile (self .refciffile )
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+ sg = pfile .spacegroup
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+ self .assertEqual ('Fm-3m' , sg .short_name )
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+
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+ return
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def test_adp_type_ani (self ):
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"verify adp type override to anisotropic"
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