aiidalab / aiidalab/aiidalab-qe

Cannot export binding energies if several core levels XPS are computed

Offen
#1,331 0 Kommentare 0 Reaktionen 0 zugewiesene Personen Auf GitHub ansehen
bug
Vorherrschende Sprache
Python
Sterne
33
Forks
25
Ø Merge
6 Std. 7 Min.
Gemergte PRs (30 T.)
8

Beschreibung

**Describe the bug**
When I select several core levels to compute binding energies (1s,2s,2p), only 1s is available for export while the others can only be plotted.

**To Reproduce**

1. Go to XPS workflow in QE App and load any structure with Al
2. Select all PBE pseudopotentials and in XPS settings select Al 1s 2s and 2p
3. Run the workflow and check the results
4. See binding energies:
![Image](https://github.com/user-attachments/assets/fa7b2d6d-6aa5-442f-89e4-1cee150768d0)
5. Scroll down and you will see only 1s data available for export, does not matter what you click, 2s and 2p cannot be found or exported:
![Image](https://github.com/user-attachments/assets/06aa597e-c1b4-45fe-9973-21b04f4dbb1c)

**Expected behavior**
When you select 2s or 2p, not only graph should change, but also the table with values below.

**Version (if known)**
- App version: [e.g. v25.04.0]

Beitragsleitfaden

Für dieses Repository ist kein Beitragsleitfaden indexiert

Bewertung

Dieses Issue wurde noch nicht bewertet.

Neue Issues direkt in Ihr Postfach

Eine kurze Übersicht über anfängerfreundliche GitHub-Issues.