release: 2.1.0

[gerchowl]

Summary

Prepares the 2.1.0 release. Branching pattern matches the vigOS convention (release/X.Y.Z from dev → PR to main → tag → publish) without the full automation. The full vigOS downstream release automation is tracked in #27 for a future session.

Semver

MINOR (2.0.5 → 2.1.0). Justification:

• New public API: Material.molar_mass, Material.molar_mass_qty, pymat.elements module
• Expanded Python support: added 3.10 support via tomli shim
• No breaking changes

What's in 2.1.0

See the CHANGELOG entry for the full details. Highlights:

Added

• Material.molar_mass / molar_mass_qty computed properties (parsed from formula, uses new pymat.elements.ATOMIC_WEIGHT table mirror of rs-materials)
• Python 3.10 support via tomli shim — contributed by @bernhard-42 in enable Python 3.10 support #6 (our first outside contribution)
• docs/decisions/ ADR infrastructure + ADR-0001

Changed

• requires-python = ">=3.10" (was >=3.11)
• build123d extra now has env marker python_version<'3.13' — pip install on 3.13+ silently drops build123d instead of erroring on missing wheels
• enrich_from_periodictable docstring clarified (compound density isn't derivable from periodictable — only pure elements; code unchanged, false promise removed)

Fixed

• __version__ in src/pymat/__init__.py synced (was stuck at 2.0.4 after v2.0.5)
• uv.lock workspace member rename from py-mat → py-materials (CI was silently broken on --frozen since the rename)
• 3 latently-broken tests in test_enrichers.py rewritten (no longer xfail)

Infrastructure (not user-facing)

• vigOS dev / main branching convention with rulesets
• CI matrix across Python 3.10–3.13
• New Rust (mat-rs) PR-CI gate
• .typos.toml safety net (prevents Nd → And, Macor → Macro auto-corruption)
• sync-main-to-dev.yml switched to git merge-tree (closed fix(sync): use git merge-tree for false-positive-free conflict detection #16 false-positive conflicts)
• Template refresh (codeql/scorecard/sync-issues pin bumps, chore: refresh vig-os scaffold pin drift (partial backport) #23)
• Dependabot security: requests/pillow/pygments/pytest
• Collaboration: posted extensive reply on Further build123d/ocp_vscode integration #3 for build123d / ocp_vscode / threejs-materials integration

Release mechanics

This PR uses option A from the planning: the vigOS branching pattern with the existing simple release.yml (tag-push triggered).

After merge:

1. Tag main's merge commit: git tag -a v2.1.0 -m "Release 2.1.0" && git push origin v2.1.0
2. release.yml fires on the tag push → builds wheel → publishes to PyPI via OIDC trusted publisher → creates GitHub Release
3. sync-main-to-dev.yml fires on the merge commit on main → opens a sync-back PR to dev → merge that

Full vigOS release automation (prepare-release, publish-candidate, finalize-release, promote-release) is tracked in #27 for a future session.

Test plan

• All 6 required checks green (Lint & Format, Tests, Security Scan, Dependency Review, CodeQL Analysis (python), Rust (mat-rs))
• All 4 Tests matrix cells green (py3.10, py3.11, py3.12, py3.13)
• Container CI green
• After merge + tag: release.yml publishes py-materials-2.1.0 to PyPI
• After merge + tag: GitHub Release created with autogenerated notes
• sync-main-to-dev opens clean sync-back PR (no (conflicts) false-positive — validated on recent runs)

Refs

• enable Python 3.10 support #6 (python 3.10 support, Bernhard's contribution)
• Further build123d/ocp_vscode integration #3 (ongoing build123d / ocp_vscode integration conversation)
• Adopt vig-os downstream release automation (prepare/release/promote) #27 (follow-up: adopt vigOS downstream release automation)

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