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Group bands by angular momentum by default #1078

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edan-bainglass
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@edan-bainglass edan-bainglass commented Jan 13, 2025

Requested by Giovanni

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@AndresOrtegaGuerrero AndresOrtegaGuerrero left a comment

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I wonder why one test fail ...

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Need to check more closely, but I think it may be an issue with an assumption in the test.

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edan-bainglass commented Jan 13, 2025

I wonder why one test fail ...

I guess a backwards compatibility issue. Python 3.9 + AiiDA v2.3 tests failing (2.6 passing).

if plot_tag != "total":
        if not pdos.nscf.output_parameters.get("spin_orbit_calculation"):
            data_dict = _update_pdos_labels(data_dict)

Something about the use of pdos.nscf.output_parameters.get is an issue. Unrelated to this PR (though the change appears to have found it, suggesting that the plotter is broken on older AiiDA instances). Proceeding. Opened an issue.

@edan-bainglass edan-bainglass force-pushed the angular-momentum-grouping branch from a0049e1 to cff3ec5 Compare January 13, 2025 07:42
@edan-bainglass edan-bainglass merged commit 9409289 into aiidalab:main Jan 13, 2025
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2 participants