Problem
Many tests under tests/ expect CIF files under tests/data/cif/** (e.g. URhIn.cif, radius/ICSD/MS/COD samples, ensemble fixtures). Those files are not in the repo (gitignored / never committed as permanent public fixtures), so matrix CI fails with FileNotFoundError even though the library code is fine.
We intentionally do not want proprietary / licensed database dumps (ICSD, PCD, etc.) in a public GitHub repo.
Goal
Add a small, redistributable demo CIF set sufficient for CI:
- Prefer structures we already ship or can freely redistribute (e.g. under
src/cifkit/data/cifs/ such as GdSb.cif / HoSb.cif, or other open COD/public-domain CIFs).
- Wire tests (or a thin fixture layer) to those demos or keep heavy golden tests behind a local-only path / marker (
pytest -m proprietary skipped on CI).
- Document in README/CONTRIBUTING: what CI covers vs what needs private local data.
Out of scope
- No algorithm / geometry / CN logic changes required for this issue.
- Do not upload proprietary CIF databases.
Context
Related migration (bobleesj.utils → in-tree modules) did not change core compute logic; it moved elemental-data helpers and deps. CI red is a fixture packaging problem.
Acceptance
Problem
Many tests under
tests/expect CIF files undertests/data/cif/**(e.g.URhIn.cif, radius/ICSD/MS/COD samples, ensemble fixtures). Those files are not in the repo (gitignored / never committed as permanent public fixtures), so matrix CI fails withFileNotFoundErroreven though the library code is fine.We intentionally do not want proprietary / licensed database dumps (ICSD, PCD, etc.) in a public GitHub repo.
Goal
Add a small, redistributable demo CIF set sufficient for CI:
src/cifkit/data/cifs/such asGdSb.cif/HoSb.cif, or other open COD/public-domain CIFs).pytest -m proprietaryskipped on CI).Out of scope
Context
Related migration (bobleesj.utils → in-tree modules) did not change core compute logic; it moved elemental-data helpers and deps. CI red is a fixture packaging problem.
Acceptance