TestStructureGraph.test_draw TypeError: unhashable type: 'list'

[drew-parsons]

There is an error in python3.12 in the analysis test_graph at
https://github.com/materialsproject/pymatgen/blob/940eb60cbc2848530b2560f75d56298a3c3f714c/tests/analysis/test_graphs.py#L376C9-L376C76

Output running tests is

_________________________ TestStructureGraph.test_draw _________________________

self = <tests.analysis.test_graphs.TestStructureGraph testMethod=test_draw>

    @pytest.mark.skipif(
        pygraphviz is None or not (which("neato") and which("fdp")),
        reason="graphviz executables not present",
    )
    def test_draw(self):
        # draw MoS2 graph
        self.mos2_sg.draw_graph_to_file(f"{self.tmp_path}/MoS2_single.pdf", image_labels=True, hide_image_edges=False)
        mos2_sg = self.mos2_sg * (9, 9, 1)
        mos2_sg.draw_graph_to_file(f"{self.tmp_path}/MoS2.pdf", algo="neato")

        # draw MoS2 graph that's been successively multiplied
        mos2_sg_2 = self.mos2_sg * (3, 3, 1)
        mos2_sg_2 = mos2_sg_2 * (3, 3, 1)
        mos2_sg_2.draw_graph_to_file(f"{self.tmp_path}/MoS2_twice_mul.pdf", algo="neato", hide_image_edges=True)

        # draw MoS2 graph that's generated from a pre-multiplied Structure
        mos2_sg_premul = StructureGraph.from_local_env_strategy(self.structure * (3, 3, 1), MinimumDistanceNN())
        mos2_sg_premul.draw_graph_to_file(f"{self.tmp_path}/MoS2_premul.pdf", algo="neato", hide_image_edges=True)

        # draw graph for a square lattice
        self.square_sg.draw_graph_to_file(f"{self.tmp_path}/square_single.pdf", hide_image_edges=False)
        square_sg = self.square_sg * (5, 5, 1)
        square_sg.draw_graph_to_file(f"{self.tmp_path}/square.pdf", algo="neato", image_labels=True, node_labels=False)

        # draw graph for a body-centered square lattice
        self.bc_square_sg.draw_graph_to_file(f"{self.tmp_path}/bc_square_single.pdf", hide_image_edges=False)
        bc_square_sg = self.bc_square_sg * (9, 9, 1)
        bc_square_sg.draw_graph_to_file(f"{self.tmp_path}/bc_square.pdf", algo="neato", image_labels=False)

        # draw graph for a body-centered square lattice defined in an alternative way
        self.bc_square_sg_r.draw_graph_to_file(f"{self.tmp_path}/bc_square_r_single.pdf", hide_image_edges=False)
        bc_square_sg_r = self.bc_square_sg_r * (9, 9, 1)
        bc_square_sg_r.draw_graph_to_file(f"{self.tmp_path}/bc_square_r.pdf", algo="neato", image_labels=False)

        # ensure PDF files were created
>       pdfs = {path.split("/") for path in glob(f"{self.tmp_path}/*.pdf")}
E       TypeError: unhashable type: 'list'

/build/pymatgen/.pybuild/test_python3.12/tests/analysis/test_graphs.py:376: TypeError

But the error is trivial to reproduce (if there are pdf files in the directory):

$ touch 1.pdf 2.pdf
$ python3 -c 'from glob import glob; pdfs = {path.split("/") for path in glob("./*.pdf")}; print(pdfs)'
Traceback (most recent call last):
  File "<string>", line 1, in <module>
TypeError: unhashable type: 'list'

[DanielYang59]

Thanks for reporting this. I might help fix this, but more importantly I should push #3786 a bit :)

[drew-parsons]

I think it might need to be replaced with

pdfs = {path.split("/")[-1] for path in glob(f"{self.tmp_path}/*.pdf")}

controlling handling of the split output

[DanielYang59]

Please open a PR if you would like to, and I would try to keep up and enable CI test with pygraphviz :)

[drew-parsons]

I've created PR #3972 for it.