aiidalab / aiidalab/aiidalab-qe

Dealing with QE post-processing (PP) features

Abierto
#1,150 0 comentarios 2 reacciones 0 asignados Ver en GitHub
enhancement
Lenguaje dominante
Python
Estrellas
33
Forks
25
Merge medio
6 h 7 min
PR fusionados (30 d)
8

Descripción

Below comes from a brainstorming session including @edan-bainglass @AndresOrtegaGuerrero @superstar54 @mikibonacci @yakutovicha

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Question** - how to best integrate QE post-processing (pp.x) features into the app?

**Suggestions:**
1. Integrate (if required) PP as a property plugin to be coupled in a single workflow with the parent calculation
2. Use external wizard-like notebook to select parent calculation, define post-processing tasks, resources, and submit and monitor results
3. Add "Post process" buttons in each results panel to pre-select the parent calculation in the external notebook
4. High-resolution rendering kept separate for now

**Philosophical questions: (future thoughts)**
1. What exactly IS post processing?
2. How far can we extend this idea?
3. Do extensions belong in the external notebook with QE's PP functionality?
4. Does this require a redesign?

Proposed actions awaiting comments from @giovannipizzi and @cpignedoli.

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