meet-003_2023-10-20.md

Phase Field Schema WG: Meet 2

Meeting agenda, notes and actions for 2023-10-20.

Organizer : Daniel Wheeler, NIST

Attendees : - Daniel Wheeler (he/him), NIST, @wd15

• Kasra Momeni (he/him), UA, @KasraKnanosys
• Marvin Tegeler, @mtegeler
• Olga Wodo (she/her), UB, @owodo
• Steve DeWitt (he/him), ORNL, @stvdwtt
• Trevor Keller (they/them), NIST, @tkphd
• Zachary Trautt (NIST), he/him, @ztrautt

Google meet link: https://meet.google.com/bas-vkxi-rmq

Repository: https://github.com/marda-alliance/phase-field-schema

Links

• Previous meeting notes
• PFHub use case
• Proposal document
• Resource links
• Useful publications:
  • Sharing interoperable workflow provenance ...
  • The role of metadata ...
  • RO-Crate

Agenda

1. Welcome Marvin Tegeler
   • iBain
2. Any questions or items to raise for discussion
3. GitHub IDs (Vahid, Steve and Olga pending invites)
4. Resource link discussion
5. Evolving work plan
6. PFHub use case
   • Please review if you get a chance, pull-request
   • Format ok?
   • The point is to emphasize new possible fields for schema
   • Cite Sharing interoperable workflow provenance
     • Figure 1 and Table 1 have nice metadata classifications
     • Figure 2, "classifying the granularity of the provenance"
7. Other use case ideas
8. Action Items
   • more use cases
   • list of relevant schemas / tools

Notes

FAIR aspirations: F(indable) and A(ccessible) are useful (persistent identifiers & hosting platforms); I(nteroperable) is important for comparisons, such as PFHub; R(eusable) is not near-term, but is important for achieving reproducibility.

Consider dividing schema generation into primary and optional categories: there will be aspects of the schema addressing fundamental requirements (boundary conditions, kernels, data formats), and other aspects for expert details (full build environment, optimizations). These can be worked on in stages, instead of trying to write the whole schema in one pass.

Action Items / Follow Up (carried over from previous meeting)

1. More participants?
   • One extra from commercial code?
     • COMSOL - Alex Guo
     • Pace3D - Britta Nestler, KIT
     • MDF individual
2. Determine some viable use cases
   • Draft use cases:
     • Comparing the process of solver approaches (Steve)
     • PFHub (Daniel)
   • To be examined/developed:
     • AI 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
   • List of exisisting relevant schema
   • What fields are required?
     • Initial conditions
     • Boundary conditions
     • Mesh geometry & discretization
     • Field variables & type (scalar, vector, tensor)
     • Class of phase-field or Ginzburg-Landau equation
   • Categorize things (software frameworks, numerical methods and problem specs)
   • Are there any other simulation schemas?