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Only calculating the PDOS shows incorrect settings #204

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mbercx opened this issue Feb 21, 2022 · 1 comment · Fixed by #207
Closed

Only calculating the PDOS shows incorrect settings #204

mbercx opened this issue Feb 21, 2022 · 1 comment · Fixed by #207
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@mbercx
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mbercx commented Feb 21, 2022

Describe the bug

When you only calculate the PDOS for a structure, the report shows None for some of the chosen parameters.

To Reproduce

Try to run a work chain that only calculates the PDOS

Expected behavior

The parameters should be properly extracted from the SCF of the PdosWorkChain, or we should rethink where these parameters are extracted from.

Screenshots

Screenshot 2022-02-21 at 20 08 44

Version (if known)

Latest master.

@mbercx mbercx added the bug Something isn't working label Feb 21, 2022
@mbercx mbercx self-assigned this Feb 21, 2022
@mbercx mbercx changed the title Only calculating the PDOS Only calculating the PDOS shows incorrect settings Feb 21, 2022
@mbercx
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mbercx commented Feb 22, 2022

Only calculating the PDOS also doesn't actually show the Electronic Structure, since the _show_band_structure call is triggered only by the presence of the band_structure output:

if (
"band_structure" not in self._results_shown
and "band_structure" in self.node.outputs
):
self._show_band_structure()
self._results_shown.add("band_structure")

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