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tests: add non-proprietary demo CIF fixtures so CI can run the full suite #60

Description

@bobleesj

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

  • PR tests / matrix can run without missing-file errors on a clean clone
  • Demo CIFs are clearly non-proprietary / allowed to publish
  • Optional: mark or skip tests that still need private data

Activity

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