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Added support for _H-M_ref space group keyword
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Diff for: src/diffpy/structure/parsers/p_cif.py

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Original file line numberDiff line numberDiff 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

Diff for: src/diffpy/structure/tests/testp_cif.py

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@@ -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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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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