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pymatgen_diffusion/neb/tests
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lines changed Original file line number Diff line number Diff 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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+
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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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