# Phase Field Schema WG: Meet 3

[](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