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I'll write something in the documentation to exaplain how it works at the moment and open another issue to fix some things with the output in the future
_Originally posted by @federic…
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Some TODOs left over from #5330:
- [x] Make `Profile.storage_cls` select the backend class via an entry_point (Done in #5501)
- [ ] In `Profile.set_storage` and `Profile.set_process_controller`, …
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## Motivation
Currently, the AiiDA engine will submit one job to the scheduler for each calculation job.
The ability to run multiple AiiDA jobs inside one scheduler job has several use cases:
1…
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Instead of defining a new `memory_Mb` in the resources (very specific to this scheduler), we should reuse concepts already into AiiDA and independent of the scheduler.
E.g. we have `metadata.option…
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I discovered a rather obscure bug. If I try to re-use the basis set from a previous calculation by using the ion files, i.e.
`builder.ions = calculation.output.ion_files`
SIESTA crashes if you a…
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I got an error when I using `Convergence` WorkChain with `CreateEvaluationWorkChain` to combine a WorkChain and a evaluate calcfunction process. The exception is long so I only paste part of it.
``…
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## Motivation
Currently, when one wants to run a code through AiiDA, there is quite a bit of setup that needs to be done. If one is lucky and a `CalcJob` plugin already exists, before it can be use…
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The [workchain tests](https://github.com/aiidateam/aiida-cp2k/tree/main/examples/workchains) concerned with restarting have been failing on the [CP2K Dashboard](https://dashboard.cp2k.org/archive/aiid…
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## Motivation
Currently, database migrations are only possible for data types that are defined in `aiida-core`. This means that e.g. data plugins that are a part of a plugin package like `aiida-qu…
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In DFT+U calculation, user need to specify the manifold for the element, e.g.,
Co: `3d`, O: `2p`
Instead of inputting the value by the user manually, it would be better that we read the valence…