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Add utility that can easily relaunch a process from a ProcessNode with minimal required setup #5837

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sphuber opened this issue Dec 14, 2022 · 0 comments

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@sphuber
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sphuber commented Dec 14, 2022

A big focus of AiiDA is provenance to guarantee reproducibility. Although it does store a significant amount of relevant provenance data, it is currently not very easy to actually reproduce a result that has been generated.

The first step was the introduction of the ProcessNode.get_builder_restart method which allows to easily retrieve a builder from a completed ProcessNode. This still suffered from problems since not all inputs (from the metadata input namespace) were restored. This was addressed in #5801 where as of now metadata inputs will be restored.

The final step is that if the process to be run contains CalcJobs, the Code inputs need to be usable. If the process node was imported, the InstalledCodes have an associated Computer that comes from the archive as well and most likely is not configured. The code will most likely have to be reconfigured by the current user. The utility should detect these code inputs and provide an easy way for the caller to replace them with codes that they have set up themselves on computers that they have access to and so are configured with an AuthInfo. Alternatively, if they are ContainerizedCodes the code is transferable and one should just make sure that the associated computers are configured (or optionally they are run on the localhost).

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