release: v0.2.0 - #32
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Break for molrs 0.12 (no 0.9.x compatibility): - Pin molcrafts-molrs/molpy to 0.12.* (Cargo, pyproject, tox, CI MOLRS_GIT_REF) - SimBox path spatial::simbox; SDF FrameReader::read; LBFGS::minimize - Atom id / mol_id / topology indices as UInt; molrs.io.* for Python I/O - Frame.from_dict docs require meta; site_url docs.molcrafts.org/molpack/ - Drop CHANGELOG.md (history via tags / GitHub Releases)
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Summary
molcrafts-molrs/molcrafts-molpy>=0.12.0,<0.13; CIMOLRS_GIT_REF=v0.12.0.spatial::simbox::SimBox,SDFReader::read,LBFGS::minimize, atomid/mol_id/topology indices as UInt, Python I/O viamolrs.io.*.site_url→https://docs.molcrafts.org/molpack/,Frame.from_dictdocs require"meta", theme>=0.2.5/ zensical>=0.0.53.CHANGELOG.md).Test plan
cargo test --lib --tests+cargo test --test cli --features clipytest(131) / pre-push tox + rust CI paritycargo fmt/clippy -D warnings/ty checkzensical buildPublish path
After merge: tag
v0.2.0onmaster→publish-crate.yml+publish-pypi.yml(MOLRS_GIT_REF=v0.12.0).