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Grouping orbitals by angular momentum is not backwards compatible #1079

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edan-bainglass opened this issue Jan 13, 2025 · 0 comments · Fixed by #1083
Closed

Grouping orbitals by angular momentum is not backwards compatible #1079

edan-bainglass opened this issue Jan 13, 2025 · 0 comments · Fixed by #1083
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@AndresOrtegaGuerrero
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In aiidalab_qe.common.bands_pdos.utils:get_pdos_data

# Updata labels if plot_tag is different than total and SOC is false
    if plot_tag != "total":
        if not pdos.nscf.output_parameters.get("spin_orbit_calculation"):
            data_dict = _update_pdos_labels(data_dict)

This fails in AiiDA v2.3 tests. @AndresOrtegaGuerrero can you please investigate? 🙏
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Use backwards compatible methods to extract output parameters edan-bainglass/aiidalab-qe
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@AndresOrtegaGuerrero @edan-bainglass