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more clear test case explanation
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pymatgen_diffusion/neb/tests/test_full_path_mapper.py

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -159,14 +159,16 @@ def test_get_intercalating_path(self):
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"->".join(map(str, get_hop_site_sequence(ipath, start_u=u)))
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for u, ipath in paths
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}
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self.assertIn("7->5->7", p_strings)
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self.assertIn("5->7->5", p_strings)
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# convert each pathway to a string representation
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paths = [*self.fpm_li.get_intercalating_path(max_val=2.0)]
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p_strings = {
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"->".join(map(str, get_hop_site_sequence(ipath, start_u=u)))
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for u, ipath in paths
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}
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self.assertIn("5->3->7->2->5", p_strings) # manually check this
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# After checking trimming the graph more hops are needed for the same path
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self.assertIn("5->3->7->2->5", p_strings)
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self.fpm_mg.assign_cost_to_graph() # use 'hop_distance'
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paths = [*self.fpm_mg.get_intercalating_path()]

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