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Update test_mixed_valence_Sn5O6 after SK fix: materialsproject/pymatgen-analysis-defects#210
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tests/test_generation.py

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@@ -3351,7 +3351,7 @@ def test_mixed_valence_Sn5O6(self):
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here (should be ``{"Sn4+":1, "Sn2+":4, "O2-":6}``), but it gets
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Sn3+ and Sn2+, but at least it's closer, and the point of this
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test is to check the ``doped`` functions at least behave as
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expected with mixed valence systems.
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expected with mixed valence systems).
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"""
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# it's a low-symmetry system so don't bother auto-generating supercell, this functionality is
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# sufficiently tested:
@@ -3379,8 +3379,6 @@ def Sn5O6_defect_gen_check(self, defect_gen, manual_oxi=False):
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"v_O_C1_Sn2.08Sn2.11O2.62 [+2,+1,0,-1] [0.441,0.198,0.292] 4e",
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"v_O_C1_Sn2.08Sn2.11Sn2.14 [+2,+1,0,-1] [0.045,0.178,0.130] 4e",
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"v_O_C1_Sn2.09 [+2,+1,0,-1] [0.642,0.323,0.461] 4e",
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"Sn_Sn_C1_O2.08O2.11O2.14b [+2,+1,0,-1] [0.101,0.502,0.319] 4e",
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"Sn_Sn_C1_O2.08Sn3.28O3.69a [+1,0,-1] [0.500,0.500,0.500] 2b",
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"Sn_i_C1_Sn2.33O2.39O2.60d [+4,+3,+2,+1,0] [0.273,0.460,0.248] 4e",
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"O_i_C1_O1.83Sn1.99Sn2.09a [0,-1,-2] [0.567,0.320,0.205] 4e",
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]
@@ -3407,6 +3405,9 @@ def Sn5O6_defect_gen_check(self, defect_gen, manual_oxi=False):
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for test_line in test_lines:
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assert test_line in defect_gen._defect_generator_info()
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# no Sn_Sn defects, with SK pymatgen-analysis-defects PR #210:
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assert "Sn_Sn" not in defect_gen._defect_generator_info()
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def test_liga5o8(self):
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"""
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Test generating defects in LiGa5O8 (original material which inspired

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