aiidalab / aiidalab/aiidalab-qe
Allow for full editing of the QE input
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dependencies/aiida-quantumespresso
enhancement
- 主要語言
- Python
- 星號
- 33
- 分支
- 25
- 平均合併
- 6 小時 7 分鐘
- 30 天內合併 PR
- 8
描述
Hello,
In the Step 2: submit work chain when in Expert mode, I think the "Advanced settings" should give full access to the QE input file.
The user could click on a button and see & edit the QE input file.
Then that modified input is submitted.
I think it is very important (you can have a Warning saying "modify at your own risk, calculation might crash").
Certainly for expert users but even for non-expert in order to learn.
In addition if a non-expert ask for questions and someone tell them that they should change X input variable, then they can do it easily.
I would consider this an important feature to add flexibility.
-- Sam
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