Risk Map

This map helps maintainers decide how much review and testing a PR needs. It is intentionally practical: files are high risk when a small change can alter scientific results, compatibility, or many downstream workflows.

High Risk

Changes here should normally include regression tests and maintainer review.

Area	Files	Review focus
AtomicDataDict contract	dptb/data/_keys.py	key names, key meaning, tensor shape, downstream callers
Orbital indexing	dptb/data/transforms.py	basis ordering, orbital block indices, mixed-basis behavior
Hamiltonian expansion	dptb/nn/hamiltonian.py	SK/E3 transforms, signs, ordering, dtype/device, overlap
Model assembly	dptb/nn/build.py	model type detection, checkpoint loading, config interpretation
Config schema	dptb/utils/argcheck.py	defaults, backward compatibility, docs/examples alignment
Training behavior	dptb/nnops/trainer.py	task detection, validation behavior, reference datasets
Loss behavior	dptb/nnops/loss.py	numerical targets, masks, reductions, task-specific semantics

Medium Risk

Changes here may need focused tests depending on scope.

Area	Files	Review focus
Embedding and prediction	dptb/nn/embedding/, dptb/nn/prediction/	tensor shape, irreps, batch behavior, model compatibility
Dataset backends	dptb/data/ except high-risk files	format compatibility, missing fields, cutoff behavior
CLI entrypoints	dptb/entrypoints/	args, defaults, config loading, user-facing behavior
Postprocess and export	dptb/postprocess/	exported formats, unit conventions, compatibility
Plugins	dptb/plugins/	checkpointing, logging, training lifecycle

Lower Risk

These changes still need review, but usually do not require broad regression testing.

Area	Files	Review focus
Documentation	docs/, README.md, examples README files	stale commands, stale paths, config consistency
Issue templates	.github/ISSUE_TEMPLATE/	clarity and triage usefulness
Packaging metadata	pyproject.toml, release docs	dependency compatibility, install behavior

Escalation Rules

Treat a PR as high risk if it:

• changes a high-risk file;

• changes public CLI/config behavior;

• changes tensor shapes, dtype, device movement, batching, or key names;

• changes checkpoint or dataset compatibility;

• changes numerical behavior in Hamiltonian, overlap, eigenvalue, loss, or export paths;

• touches both data representation and model behavior in the same PR.