meet-002_2023-09-21.md

Phase Field Schema WG: Meet 1

Meeting agenda, notes and actions for 2023-09-21.

Organizer : Daniel Wheeler, NIST

Attendees : - Daniel Wheeler, NIST

• Zachary Trautt, NIST
• Stephen DeWitt (he/him), ORNL
• Trevor Keller (they/them), NIST; uses FEniCS
• Kasra Momeni; uses COMSOL

Links

• Phase Field Schema WG repository
  • Proposal document
• Other proposals
  • Data Dictionaries
  • Metadata extractors
  • MDI Integration
• Current PFHub schema repository and example

Agenda

1. Intros

2. Motivation

   • Background materials / links

3. Procedural issues

   • How frequently to meet?
     • 2 weeks?
     • monthly?
   • Which platform?
     • Google Meet
     • Snail mail
   • 1 hour format for meetings
   • Keep things in GitHub repo (discussion etc)
   • Whenisgood poll for meetings?

4. What's a MaRDA WG? Olga Wodo / Zach

5. Current state of PFHub schema: Trevor

6. Proposal document revisions

   • Goals / outcomes / impacts / deliverables revisions
   • Short term, medium term, long term

7. Action items for next meeting

   1. More participants? [DW]
      • One extra from commercial code?
        • OpenPhase - Martin Tegeler
        • COMSOL - Alex Guo
        • Pace3D - Britta Nestler, KIT
        • MDF individual
   2. Determine some viable use cases [Everyone]
      • AI use case
      • PFHub benchmark use case
      • Complement to a published paper to better understand it
      • Translation between input files for different codes/frameworks
      • Data publication as a first-class research output
      • Apples-to-apples comparisons between codes (for correctness or performance)
   3. Contribute ideas to schema [DW, Kasra]
      • What fields are required?
      • Categorize things (software frameworks, numerical methods and problem specs)
      • List of existing relevant simulation schemas (e.g. Sumatra)
      • Are there any other simulation schemas?

Notes

1. What relevance does a metadata file have for a dataset that's too large to redistribute?

Action Items / Follow Up

Current Work Plan (feel free to comment below items)

1. Generate and finalize an initial schema:

   • Use the existing PFHub LinkML repository as a basis for generating the schema.
   • Determine use cases (how would other researcher use phase field data).
   • Finalize a schema over first few months of WG

2. Implement web tool, templates or command line to generate schema files metadata records

   • Develop a web tool for generating schema files metadata records similar to codemeta.json
   • Create prefilled examples of the YAML / JSON files.
   • Co-opt existing or use new command line tool to query repositories, ask questions, populate templates and push entries to Zenodo or similar service.
   • A possible long term goal would be a phase field registry similar to PFHub.

3. Develop working examples

   • An example using an existing PFHub benchmark result and integrated into the PFHub registry.
   • An example using a study of numerical convergence using a series of simulations at varying discretizations.
   • An example phase field schema and associated data published in conjunction with a phase field publication.

4. Approach wider phase field community for feedback

   • Present examples and tools at CHiMaD phase field workshops
   • Present same at the MaRDA meeting
   • Present at larger conference.
   • Publication describing schema and case study examples.