dftworks-regression-testing

name

dftworks-regression-testing

description

Use for selecting and running DFTWorks validation and regression checks after code changes in pw, workflow, control, crystal, or pspot. Map touched areas to the lightest sufficient matrix: parser/unit tests, host or Docker cargo check for pw, phase12 regression, spin MPI parity, HSE06 regression, Hubbard +U regression, memory_estimate smoke, symmetry verification, workflow pipeline checks, and targeted Wannier example runs.

DFTWorks Regression Testing

Overview

Use this skill when a DFTWorks change needs validation beyond a single cargo test. Choose the smallest set of checks that covers the changed behavior, prefer existing repo scripts over ad hoc harnesses, and report exactly what ran versus what remained blocked.

Regression Workflow

1. Start with the smallest relevant package tests. For parser, control, or bootstrap changes, begin with the affected crate tests before touching heavier runtime suites.

2. Add a pw build check for runtime-facing changes. Run host cargo check -p pw if MPI is available. If host MPI is missing, use the Docker fallback in references/execution-notes.md.

3. Escalate to behavior-specific regressions. Use references/regression-matrix.md to map the changed area to phase12, spin/MPI parity, HSE06, Hubbard +U, memory-estimator, symmetry, workflow, or Wannier coverage.

4. Prefer dedicated repo scripts. Use scripts/*.sh or case-local runners such as test_example/si-oncv/symmetry-enabled/run_and_verify.sh before inventing new glue code.

5. Keep the matrix proportional. Do not run every heavy regression by default. Cover the code you changed and the nearest user-visible failure mode.

6. Close with explicit validation notes. State the commands you ran, which ones needed Docker or release binaries, and which suites you intentionally skipped.

Common Triggers

• Changes under pw/src that affect SCF, energies, forces, stress, restart, export, finalization, or allocator diagnostics.
• Changes under control/src, crystal/src, pspot/src, or bootstrap code that alter accepted inputs or runtime construction.
• Changes under workflow/src or staged Wannier logic that can break dwf or multi-step artifact handoff.
• XC-mode work such as spin, phase12, HSE06, or Hubbard +U.
• Symmetry or k-point reduction changes that need example-driven verification.

References

• Read references/regression-matrix.md to choose the right suites by changed area.
• Read references/execution-notes.md for host-vs-Docker guidance, environment variables, and reporting expectations.