Skip to content

fix: validate isotherm units and update the roadmap #18

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
tdpham2 merged 1 commit into from
Sep 5, 2026
Merged

fix: validate isotherm units and update the roadmap #18

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
20 changes: 15 additions & 5 deletions README.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -225,11 +225,21 @@ result = run_mlip(

## Development roadmap

The [PR #14 handoff](docs/plans/pr14-hardening.md) records immediate MLIP fixes
and validation. The separate [MatKit roadmap](docs/plans/matkit-roadmap.md)
starts with GCMC correctness and capability status, followed by common result
contracts, reproducibility/benchmarks, a porous-material workflow, ChemGraph
integration, and tested skills.
The [MatKit roadmap](docs/plans/matkit-roadmap.md) records the unified API
baseline and the correctness follow-up for engine output, scientific acceptance,
and isotherm units. Next come real-engine reference evidence, a validated charge
handoff and scripted porous-material workflow, recovery and scaling, optional
MOFforge integration, and ChemGraph evaluations.

[MOFforge](https://github.com/tdpham2/mofforge) prepares and manipulates structures;
MatKit owns scientific relaxation, charge prediction, pore calculations, and
simulations; ChemGraph coordinates workflows across both toolkits. MOFforge
integration remains optional and is a future milestone.

Single-isotherm data may use bar or Pa; pressures are converted into the first
recognized unit before sorting. Each curve must use one temperature and
consistent uptake and heat-of-adsorption units. Duplicate physical pressure
points are rejected; aggregate replicate measurements explicitly before plotting.

## License

Expand Down
Loading
Loading