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fix bug on band_kpoints_distance for periodicity x and xy #547

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merged 6 commits into from
Nov 9, 2023
Merged

fix bug on band_kpoints_distance for periodicity x and xy #547

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ed8bc53
fix logic of band_kpoints_distance for periodicity x and xy
AndresOrtegaGuerrero Nov 6, 2023
3faf5fb
Merge branch 'main' into fix_periodicity_bands_bug
AndresOrtegaGuerrero Nov 8, 2023
7221c46
Merge branch 'main' into fix_periodicity_bands_bug
AndresOrtegaGuerrero Nov 8, 2023
efd6372
Merge branch 'main' into fix_periodicity_bands_bug
AndresOrtegaGuerrero Nov 9, 2023
a398c30
using get_protocol_inputs from qe plugin
AndresOrtegaGuerrero Nov 9, 2023
902dd33
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 9, 2023
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8 changes: 5 additions & 3 deletions src/aiidalab_qe/app/result/summary_viewer.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
import ipywidgets as ipw
from aiida_quantumespresso.workflows.pw.bands import PwBandsWorkChain

FUNCTIONAL_LINK_MAP = {
"PBE": "https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.77.3865",
Expand Down Expand Up @@ -111,9 +112,10 @@ def generate_report_parameters(qeapp_wc):
)
# hard code bands and pdos
if "bands" in qeapp_wc.inputs:
report[
"bands_kpoints_distance"
] = qeapp_wc.inputs.bands.bands_kpoints_distance.value
report["bands_kpoints_distance"] = PwBandsWorkChain.get_protocol_inputs(
report["protocol"]
)["bands_kpoints_distance"]

Comment on lines +115 to +118
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I think this is not correct, this will make the report distance only rely on the protocol.
The if..else is still needed as your previous change.
If the user sets the bands_kpoints_distance, it needs to be updated in the report. Am I missing something?

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@AndresOrtegaGuerrero AndresOrtegaGuerrero Nov 9, 2023 •
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So far the user doesnt have the option to modify bands_kpoints_distance from the bands plugin (qe app)

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Good! Then it is all fine for me.

if "pdos" in qeapp_wc.inputs:
report[
"nscf_kpoints_distance"
Expand Down
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