aiidalab / aiidalab/aiidalab-qe
Save results panel state for reproducibility
- Dominant language
- Python
- Stars
- 33
- Forks
- 25
- Avg merge
- 6h 7m
- Merged PRs (30d)
- 8
Description
I am writing the discussion section of QEapp, and came up with this idea.
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The AiiDAlab QEapp demonstrates in practice how the FAIR principles---Findable, Accessible, Interoperable and Reusable---can be extended from data to the full life‑cycle of a first‑principles simulation: the workflows that generate the data, the codes that execute them, and the interactive tools that analyse the results.
Even publication figures generated via the interactive plotting widgets can be reproduced, because the widget state (energy windows, colour maps, projection selections) is stored alongside the AiiDA node.
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This is doable and will be very useful. We can save the widget's state as an extra of the AiiDA node. This is not only useful for reproducibility, and also people who import the data will get the well-curated image directly.
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