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chore!: simplify install extras for 0.2.1 - #79

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maclandrol merged 1 commit into
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release-0.2.1-extras
Sep 3, 2026
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maclandrol merged 1 commit into
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release-0.2.1-extras

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0.2.0 is already published to PyPI (immutable), so this ships as 0.2.1.

Extras simplification

  • safe-mol (base) now includes molecule visualization alongside the notation core — still no PyTorch, so encode/decode/split work everywhere (incl. Mac Intel).
  • safe-mol[model] is now the single ML extra: SAFE-GPT inference + the safe-train CLI + Weights & Biases logging.
  • Removed the redundant/confusing [train], [viz], [wandb] and [all] extras. ([model] already installs everything, so [all] had no purpose.)
  • Fixed the lazy-import hints in safe/__init__.py (model/tokenizer/wandb → safe-mol[model]; trainer → safe-mol[model]), and updated the workflows ([docs,train]/[test,docs,all] → […,model]), env.yml, README/docs install tables, migration guide, and CHANGELOG.

Verified

  • Base-only install (no torch): import safe, encode/decode round-trip, split, and to_image all work; model APIs raise a clean pip install "safe-mol[model]" error.
  • Core CI matrix command passes in a base+test env (132 tests, no torch); full suite passes with the model stack (165 tests).

@maclandrol
maclandrol merged commit dc26d2e into main Sep 3, 2026
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