---
# System prepended metadata

title: 'Phase Field Schema WG: Nov 2023'

---

# Phase Field Schema WG: Meet 3


[![hackmd-github-sync-badge](https://hackmd.io/@XDe4Nvz8RDC-ASSWYACaVA/B1VfJ5MEp/badge)](https://hackmd.io/@XDe4Nvz8RDC-ASSWYACaVA/B1VfJ5MEp/edit)

Meeting agenda, notes and actions for 2023-11-17.

Organizer
: Daniel Wheeler

Attendees
: - Daniel Wheeler (he/him)
  - Kasra Momeni (he/him) 
  - Olga Wodo (she/her)
  - Trevor Keller (they/them)
  - Marvin Tegeler (he/him)
  - Steve DeWitt (he/him)
  - add your name

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

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

Ways to look at problem specification:
- comparison of results
- comporizon of performance of the phase field solver
- reuse: part of larger workflow
- reuse: independent use (structure-property mapping, AI)
- Solve the problem: extend beyond standard phase field model (problem specific models with unique free energy or additional terms in free energy or governing equations)
- 


## Links

 - [Previous meeting notes][meeting]
 - [AI use case][ai-use-case]
 - [Proposal document][proposal]
 - [Resource links][resources]

## Agenda

 1. Any questions or items to raise for discussion
 3. Discuss [AI use case][ai-use-case] (the [pull-request](https://github.com/marda-alliance/phase-field-schema/pull/9))
 4. [Kasra use case](https://hackmd.io/@XDe4Nvz8RDC-ASSWYACaVA/BklXOZB46/edit)
     - In a hackpad and we can flesh this out together
 6. Flesh out schema ideas from use cases
     - Below is an extensive list of possible areas to address
     - Let's add more ideas and then whittle down to something manageable

## Schema Ideas

- **Problem specification**:
  - DOI (or not) link to a problem specification
  - Keywords related to the phase field application and typically used
    for materials ontologies (e.g. "additive-manufacturing" or
    "cobalt-alloy")
  - A phase field equation category (e.g. "cahn-hilliard" or
    "allen-cahn")
  - Number of phase fields
  - Number of components
  - Number of equations
  - Type of free energy equation?
- **Retrospective provenance metadata**:
  - Memory usage, run time
  - mesh actually used, degrees of freedom
- **Prospective provenance metadata**:
  - Computer architectures, nodes, threads etc
  - Control parameter settings, command line options, environment
    variables
  - parallel approach (shared versus distributed)
  - Numerical approach
    - meshing strategy, nominal degrees of freedom
    - non-linear solver strategy
    - linear solver strategy
        - preconditioner
        - iterative versus direct
    - time-stepping strategy
        - implicit, explicit, semi-implicit
    - discretization strategy
      - expected order of accuracy
      - FD, FV, FV, pseudospectral
    - Was the numerical scheme stable, or did it go to `NaN`?
- **Data Sharing**:
  - Suggested naming conventions, formats for
    - time
    - phase field global quantities
    - field data
  - Suggested storage formats
  - URL or local paths to data files
  - DOI of data files
  - Domain / mesh file details if relevant for reading data
  - Formatting details
  - Address possible AI requirements
      - How to deal with 1000s of data files?
      - Some categorization of microstructure or link to a more details microstructure descriptor?
          - Number of phase or components
          - keywords: spinodal, laminar, dendritic
      - is the data intended for AI calibration?
      - Succinct stats about data sets
          - Number of features
          - Number of samples
          - Size
      - Post-processing techniques
      - What is the intention of the data set?
          - Is it balanced
          - Are there various categories?
      - Link to labels if relevant (global derived quantities, properties etc)
  - Does the dataset represent a time-evolution or a stationary solution?
- **Environment Execution**:
  - Link to software framework
    ([Codemeta][CODEMETA]) + repository +
    version
  - Facilitate execution
    - Link to container image
    - Link to environment generation files
      (e.g. `environment.yml`, `shell.nix` or `Dockerfile`)
  - Link to relevant input files + commit ID
  - implementation repository link  + commit ID
- **Findability**:
  - Implementation repository link + commit ID
  - DOI of implementation repository
  - DOI of output files





## Action Items



<!-- links -->

[meeting]: https://github.com/marda-alliance/phase-field-schema/blob/main/meeting-minutes/meet-003_2023-10-20.md
[ai-use-case]: https://github.com/marda-alliance/phase-field-schema/blob/626b2e32cb8922cc3930c97e11d8e8883570bf29/working-examples/ai-use-case.md
[proposal]: https://github.com/marda-alliance/phase-field-schema/blob/main/proposal.md
[pull-request]: https://github.com/marda-alliance/phase-field-schema/pull/9
[resources]: https://github.com/marda-alliance/phase-field-schema/discussions/5
[CODEMETA]: https://codemeta.github.io

<!-- GitHub IDs -->

[daniel]: https://github.com/wd15
[kasra]: https://github.com/KasraKnanosys
[katsuyo]: https://github.com/kthorn02
[marvin]: https://github.com/mtegeler
[olga]: https://github.com/owodo
[steve]: https://github.com/stvdwtt
[trevor]: https://github.com/tkphd
[zach]: https://github.com/ztrautt
