Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Feature/adv tot charge #402

Merged
merged 19 commits into from
May 31, 2023
Merged

Feature/adv tot charge #402

Show file tree
Hide file tree
Changes from 17 commits
Commits
Show all changes
19 commits
Select commit Hold shift + click to select a range
83974f6
first commit
AndresOrtegaGuerrero May 23, 2023
d31d7f4
second
AndresOrtegaGuerrero May 23, 2023
23d69f1
adding report and override modifications
AndresOrtegaGuerrero May 23, 2023
edca61a
pre-commit fix
AndresOrtegaGuerrero May 23, 2023
0d79a70
pre-commit fix
AndresOrtegaGuerrero May 24, 2023
432ba74
update test
AndresOrtegaGuerrero May 24, 2023
fd96f5b
changes suggested by Jusong
AndresOrtegaGuerrero May 30, 2023
67a5c7e
changes suggested by Jusong
AndresOrtegaGuerrero May 30, 2023
dcb44db
merging kpoins and smearing in advancedsettings widget
AndresOrtegaGuerrero May 30, 2023
557a460
Merge branch 'main' into feature/adv_tot_charge
unkcpz May 30, 2023
a741d97
updating conftest
AndresOrtegaGuerrero May 30, 2023
475f7c3
Merge branch 'feature/adv_tot_charge' of https://github.com/aiidalab/…
AndresOrtegaGuerrero May 30, 2023
5ac1fa1
updating Notebook to include advanced settings
AndresOrtegaGuerrero May 30, 2023
cae7b0b
class TotalCharge, update of KpointsSettings and SmearingSetting to r…
AndresOrtegaGuerrero May 31, 2023
e3f7de9
class TotalCharge, update of KpointsSettings and SmearingSetting to r…
AndresOrtegaGuerrero May 31, 2023
759f751
removing tot_charge logic, setting to parameters to 0.0 as default
AndresOrtegaGuerrero May 31, 2023
a8740de
updating _extract_report_parameters
AndresOrtegaGuerrero May 31, 2023
793af07
Update aiidalab_qe/app/report.py
AndresOrtegaGuerrero May 31, 2023
9af972f
Update tests/conftest.py
AndresOrtegaGuerrero May 31, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 2 additions & 0 deletions aiidalab_qe/app/report.py
View file
Open in desktop
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.get("tot_charge", None)
AndresOrtegaGuerrero marked this conversation as resolved.
Show resolved Hide resolved


def _generate_report_html(report):
"""Read from the bulider parameters and generate a html for reporting
Expand Down
4 changes: 4 additions & 0 deletions aiidalab_qe/app/static/workflow_summary.jinja
View file
Open in desktop
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>
Expand Down
Loading