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add training workchain #148

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3 of 10 tasks
federicazanca opened this issue Jul 5, 2024 · 0 comments · May be fixed by #153
Open
3 of 10 tasks

add training workchain #148

federicazanca opened this issue Jul 5, 2024 · 0 comments · May be fixed by #153
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aiida-mlip to help filter the issues enhancement New feature or request

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@federicazanca
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federicazanca commented Jul 5, 2024

Training workchain to do the following steps:

External plugins possible problems or things to consider

  • geometry optimisation problems handled by aiida QE when possible, so that's good
  • that problem with aiida-qe and janus coexistence https://github.com/stfc/janus-core/issues/196
  • submission for many jobs could be handled through aiida-hyperqueue (that I think the user sets up indipendently) or just something like aiida submission controller that I have to look into (possibly it's still a user's problem anyway)
  • gpu? that's handled in janus I think but never tested how it works?
  • tests for submission in a queue (I'll see what other plugins do about that)
@federicazanca federicazanca self-assigned this Jul 5, 2024
@federicazanca federicazanca added enhancement New feature or request aiida-mlip to help filter the issues labels Jul 5, 2024
@federicazanca federicazanca linked a pull request Jul 31, 2024 that will close this issue
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Labels
aiida-mlip to help filter the issues enhancement New feature or request
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