# SwissTwins AiiDA W&C Meeting 2024-05-02 ###### tags: `bi-weekly meetings` ###### time: 11:00 CET [TOC] ### Present * Julian ### Catch-up round *Approx. 5 minutes each* * Julian -> All SPICE-related points not relevant as of now * In W&C community `cylc` is currently actually being used, i.e. what is the current workflow infrastructure that we go from? -> In house workflow infrastructure (less general than what we achieve now): https://github.com/C2SM/processing-chain * Would be nice to get one simple, but realistic workflow that can be run * Little computational time required * All input data and individual scripts accessible for us * Specification in proposed cylc-like YAML format * No full porting of all scripts to AiiDA `CalcJob`s, `Parser`s, etc. required * Parsing of YAML file -> Has work been done there? Parser exists? Code from cylc could possibly be reused, etc.? * Showcase of [aiida-shell](https://aiida-shell.readthedocs.io/en/latest/) * Could be good test if this approach works to successfully run a SPICE workflow via `aiida-shell`? * How do cylc and SPICE relate? SPICE fully defines workflows, or workflows in SPICE as substeps of cylc * Which level of provenance is required in the W&C community? I guess storing of executables and files is sufficient, no parsing of actual data content? E.g. GCM2ICON SPICE workflow as one process step in the provenance graph sufficient, internal data modifications, etc., don't have to be captured in provenance graph? * How would the SPICE GCM2ICON workflow classically be run? Orchestrated by one main shell script that calls the other scripts/executables? How would one modify parameters (and which ones)? * `aiida-icon-clm`: `Prep` and `Conv` steps run through, but error in running `ICON` -> Focus on ICON itself, no SPICE * How many such workflows can we expect? Does it make sense to port *all* of those to AiiDA? * Additional points discussed * Slides from Matthieu: https://iacweb.ethz.ch/staff/leclairm/Aiida_WC_Workflow_tool_concept/AiiDA_W&C_concept.html * WorkGraph repo: https://github.com/superstar54/aiida-workgraph * Cycling can be rather W&C specific for now * Restart files contain state variables of ICON * Intermediate files are already known at the time when the workflow is defined (but empty -> Just specify "overwrites") * Discuss next meeting (Zurich) who does what * Use defaults from ICON, but then just provide custom options (similar to "overwrites" concept in AiiDA) * Parameters need to end up in the text lists used by ICON -> f90nml * Priorities: * General ICON plugin * Passing SLURM options (unev and dependencies) *