aiidalab / aiidalab/aiidalab-qe

Facilitate checking the input structure details (and raw input files)

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#352 コメント 7 件 リアクション 0 件 担当者 1 名 @unkcpz が担当を希望しています GitHub で見る
enhancement
主要言語
Python
スター
33
フォーク
25
平均マージ
6時間 7分
マージ済み PR(30日)
8

説明

**Is your feature request related to a problem? Please describe.**
I run a calculation without relaxation. I want now to check the input structure (in particular, the lattice parameter and the input cell. However:
- in the output, the final geometry is N/A since there was no relax
- in the tree view there are only outputs but no inputs
- if I go to step 1, I can see a number of structure but 1) it's not obvious if I'm looking at the input of this calculation (I can actually change it, I run SnTe but I can swap to e.g. silicon), and 2) I only see the visualizer an not coordinates and cell in tabular form.

Analogously, there is (at least after running) no way in the tree view to see the actual SCF calculation, nor to see the raw input and output files (see screenshot):
![Screenshot from 2023-02-15 12-05-52](https://user-images.githubusercontent.com/16132028/219010775-11170417-5105-4a15-9ba5-e2dac43b28a4.png)

**Describe the solution you'd like**
It should be easy to
- visualize the input structure. I suggest to add, in the output tabs, a tab "Initial geometry" (before Final geometry) that shows the geometry: 3D view, but also cell and coordinates (possibly also downloadable in a few common formats: CIF, XSF.
- (optional) maybe show also the input structure in the tree view? Not sure how to implement this in a way that is not confusing, though
- make it obvious it's exactly the structure used in the selected workflow (e.g., disable clicking back on Step 1/2/3): now even if I relesect the workflow (but did not refresh the page) I still see the (incorrect) silicon structure from my DB, while the WF was run on SnTe.
- make it possible (a new tab, or in some obvious way from the tree view) to inspect raw inputs and outputs of all QE runs (SCF, NSCF, ...): if an experienced person wants to see them, they should be easily be able to do it (at least the raw I/O of QE, as a priority over the AiiDA parsed information)

**Describe alternatives you've considered**
The only way I see is to open a terminal now, load the workflow by PK, load the input structure, and print the coordinates and cell from the cmdline (similarly, check the `process status` of the workflow and do a `calcjob inputcat/outputcat` for each QE calc), but we of course need to avoid that people go to the terminal for common tasks.

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