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Consider integration with `ContainerizedCode` #24

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ltalirz opened this issue Nov 21, 2022 · 0 comments

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ltalirz commented Nov 21, 2022 •

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AiiDA 2.1 finally adds support for containerized codes, see changelog.

This could be interesting for aiida-dynamic-workflows, since it would allow to encapsulate the Python environment on the remote compute resource.

If the compute resource is SLURM, there are plugins like pyxis that make it straightforward to run containers there.

Mentioned to me by @giovannipizzi in today's AiiDA hackathon

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