aiidalab / aiidalab/aiidalab-qe
Add a table in the results of any magnetic calculation with a clear table of magnetic moments
- Lenguaje dominante
- Python
- Estrellas
- 33
- Forks
- 25
- Merge medio
- 6 h 7 min
- PR fusionados (30 d)
- 8
Descripción
**Is your feature request related to a problem? Please describe.**
At the moment, after running a magnetic calculation, no info on the final magnetic moments is easy to get from the GUI (yes, one can look into the raw QE output, but needs to know how to do it, which of the steps to check, how to read this from the QE input, which units are used...) or get from the parsed output of AiiDA (need to know to go to the advanced view, which exact node to click, which keys we decided to use, which units...)
**Describe the solution you'd like**
As suggested during the school, add a table in the results of any magnetic calculation with a clear table of magnetic moments. Not only the total one, but also those on each atom or species.
So it's easy to relate the starting ones with the final ones (and e.g. reuse them as starting moments in a new calc, so good to use the same units, or check if the final magnetic configuration is the one we were expecting).
Note: check this also works for non-collinear calculations.
Guía de contribución
No hay ninguna guía de contribución indexada para este repositorio
Evaluación
Este issue todavía no se ha evaluado.