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Internal Sirocco Meeting 27-11-2024

Caffeine

Junkies get their dosis

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Cleanup

clean up issues and PRs

IR catch up / PR

Go over new IR design. with parameters or not?

Milestones

Start defining milestones and attaching issues to them.

1. Prorotype running

Features

  • Just the sandbox
  • No pre/post processing
  • with restarts

Dev

  • Integration with aiida-workgraph
  • ICON task

2. Early users

Add the arbitrary task feature

  • Use aiida-shell
  • Interface design: how do users scripts access input data?
    • Either through input arguments (requires users to write their scripts this way)
    • Or through a yaml file Sirocco drops in the working directory containing the path to all input data. We would provide basic examples for how to parse such a file in python or bash.

CLI?

Maybe verdi is enough for now with some guidance

Status aware IR

Same remark

Have a machine running AiiDA 24/7

  • CSCS authentication
  • Hardware specs:
    • CPU: multicore REALLY paralell, not necessarily performant
    • memory: 8GB
    • storage:
      • able to grow
      • First 1/2 TB
      • suitable for postgres database

3. First release

status aware core.Workflow

for pretty printing and visualizing

=> verdi CLI with docs

Documentation

Enhance plugin for arbitrary scripts

  • Allow environment activation
  • Allow for sources as opposed to a single script

Accelerating development?

ExClaim is already in need for the workflow tool. I can dedicate most of my time to it for the next months. What about Alex, Julian and Rico?

  • Rico: I have an ongoing GT4Py development cycle until pretty much the end of the year (taking holidays into account). Next year I can dedicate at least 1-2 months from the beginning.
  • For us at PSI, it's usually 50% SwissTwins, 50% general AiiDA dev

Notes from the meeting

  • Added when: keyword with before, at, after
  • Parameters allowed single and all -> all is the default
  • Think about using in-memory DB for parameters (might be much quicker for large graph, but overhead…)
  • Materials Cloud graph visualization tool for large graphs
  • Add status property to tasks, and for large graphs that are running shrink visualization to current cycle and one before and after
  • Possibly use AiiDA links for graph subselection
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