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Show pseudopotentials in summary #1353

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Merged
edan-bainglass merged 3 commits into from
Jul 26, 2025
Merged

Show pseudopotentials in summary #1353

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2fde38d
Show pseudopotential filenames in summary
edan-bainglass Jul 26, 2025
69b0b79
Add a mapping for relax type in summary
edan-bainglass Jul 26, 2025
32f74fc
Update summary report test
edan-bainglass Jul 26, 2025
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14 changes: 11 additions & 3 deletions src/aiidalab_qe/app/result/components/summary/model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -193,11 +193,15 @@ def _generate_report_parameters(self):
"cell_angles": "{:.0f} {:.0f} {:.0f}".format(*structure.cell_angles),
}

relax_value_mapping = {
"none": "off",
"positions": "atomic positions",
"positions_cell": "full geometry",
}

report |= {
"basic_settings": {
"relaxed": "off"
if basic["relax_type"] == "none"
else basic["relax_type"],
"relaxed": relax_value_mapping.get(basic["relax_type"], "off"),
"protocol": basic["protocol"],
"spin_type": "off" if basic["spin_type"] == "none" else "on",
"electronic_type": basic["electronic_type"],
Expand Down Expand Up @@ -225,6 +229,10 @@ def _generate_report_parameters(self):
"value": f"{pseudo_library} {pseudo_protocol} v{pseudo_version}",
},
}
report["advanced_settings"]["pseudos"] = "<br>".join(
f"<b>{kind}:</b> {(pp := orm.load_node(pp_uuid)).filename} (PK={pp.pk})"
for kind, pp_uuid in advanced.get("pw", {}).get("pseudos", {}).items()
)

# Extract the pw calculation parameters from the ui_parameters
pw_parameters = ui_parameters["advanced"].get("pw", {}).get("parameters", {})
Expand Down
6 changes: 3 additions & 3 deletions src/aiidalab_qe/app/result/components/summary/schema.json
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Expand Up @@ -104,10 +104,10 @@
"type": "link",
"description": "The pseudopotential library used for the calculation"
},
"pseudo_protocol": {
"title": "Pseudopotential protocol",
"pseudos": {
"title": "Pseudopotentials",
"type": "text",
"description": "The pseudopotential protocol used for the calculation"
"description": "The pseudopotentials used for the calculation"
},
"energy_cutoff_wfc": {
"title": "Energy cutoff (wave functions)",
Expand Down
3 changes: 2 additions & 1 deletion tests/test_result/test_summary_report.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,7 @@ advanced_settings:
pseudo_library:
url: https://www.materialscloud.org/discover/sssp/table/efficiency
value: SSSP efficiency v1.3
pseudos: <b>Si:</b> Si.upf (PK=3)
scf_kpoints_distance: 0.3 Å<sup>-1</sup>
smearing: cold
spin_orbit: 'off'
Expand All @@ -20,7 +21,7 @@ basic_settings:
electronic_type: metal
periodicity: xyz
protocol: fast
relaxed: positions_cell
relaxed: full geometry
spin_type: 'off'
initial_structure_properties:
cell_angles: 60 60 60
Expand Down