Bins in LabelHistogram, args for TBLite model, duplicates AllowedStructuresFilter

[TobiasDijkhuis]

Fixes #387, adds more arguments such as the charge and multiplicity to the TBLite off-graph model, and removes any duplicates from the AllowedStructuresFilter node by using a set instead of a list.

[PythonFZ]

Thanks @TobiasDijkhuis for this contribution. Looks good to me! Relying on auto seems more reasonable than having the logic for computing the bins hard coded and having the option to include the number of bins is nice.

LGTM 🎉

[PythonFZ]

Can you look into tests/integration/configuration_selection/test_index.py::test_index_chained before merging.

>       assert histogram.labels_df.to_dict()["bin_edges"][0] == pytest.approx(
            0.0952380952380952
        )
E       assert 0.0317460317460317 == 0.0952380952380952 ± 9.5e-08

[TobiasDijkhuis]

Hi @PythonFZ, this test assumed 1 bin before (because ceil(len(labels) / 100) = 1, but now it gets 3. The last (third) edge is correct still. I have corrected the test to take this into account.

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[PythonFZ]

LGTM