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Feature/adv tot charge (#402)
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fixes #338 

The goal of this change is to add the widget to setting the `tot_charge` for pw calculation. It has the same structure and logic as smearing and kpoints distance setting widgets, we therefore bundle these three into the `AdvancedSettings` widget for parameters that can be overridden by users.

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Co-authored-by: Jusong Yu <jusong.yeu@gmail.com>
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AndresOrtegaGuerrero committed May 31, 2023
1 parent c16de4e commit 827bb83
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Showing 6 changed files with 224 additions and 77 deletions.
2 changes: 2 additions & 0 deletions aiidalab_qe/app/report.py
Original file line number Diff line number Diff line change
Expand Up @@ -65,6 +65,8 @@ def _generate_report_dict(builder_parameters: dict):
yield "degauss", builder_parameters["degauss"]
yield "smearing", builder_parameters["smearing"]

yield "tot_charge", builder_parameters["tot_charge"]


def _generate_report_html(report):
"""Read from the bulider parameters and generate a html for reporting
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4 changes: 4 additions & 0 deletions aiidalab_qe/app/static/workflow_summary.jinja
Original file line number Diff line number Diff line change
Expand Up @@ -92,6 +92,10 @@
<td>{{ nscf_kpoints_distance }} &#8491;<sup>-1</sup></td>
</tr>
{% endif %}
<tr>
<td>Total Charge</td>
<td>{{ tot_charge }}</td>
</tr>
</table>
</div>
</div>
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