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Isomorphic Edge Comparison Issue #3164

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rohithsrinivaas opened this issue Jul 18, 2023 · 0 comments · Fixed by #3221
Closed

Isomorphic Edge Comparison Issue #3164

rohithsrinivaas opened this issue Jul 18, 2023 · 0 comments · Fixed by #3221
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analysis Concerning pymatgen.analysis bug molecules Molecule stuff

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@rohithsrinivaas
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Description

A clear and concise bug description.

Repro

Steps to reproduce the behavior:

  1. Go to 'https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/analysis/graphs.py#L73'
  2. the code is supposed to compare the edge information of two molecules provided as arguments but instead compares the edges of one of the input molecules with itself.

Provide any example files that are needed to reproduce the error, especially if the bug pertains to parsing a file. If the file format is not supported by GitHub, zip it into an archive and upload that.

Expected behavior

What do you expect to happen?

f1_edges = frag1.edges()
if len(f1_edges) != len(f2_edges):

The above code takes the edges from frag1 which is an argument and compares them with the edges of frag2 (which is also an argument)

@janosh janosh added bug analysis Concerning pymatgen.analysis molecules Molecule stuff labels Aug 5, 2023
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Labels
analysis Concerning pymatgen.analysis bug molecules Molecule stuff
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