v0.2.0

molpack 0.2.0

Requires molrs / molpy 0.12 (no 0.9.x compatibility).

Breaking

• Runtime pins: molcrafts-molrs / molcrafts-molpy >=0.12.0,<0.13
• Python I/O: molrs.io.read_pdb / write_pdb / read_xyz / write_xyz (not top-level molrs.read_*)
• Frame.from_dict requires both "blocks" and "meta"
• Rust: SimBox at molrs::spatial::simbox, SDF via FrameReader::read, L-BFGS via LBFGS::minimize
• Assembled frames use UInt for id, mol_id, and topology atom indices

Docs

• Manual home at docs.molcrafts.org/molpack
• Theme molcrafts-zensical-theme>=0.2.5

Install

pip install 'molcrafts-molpack==0.2.0'
cargo add molcrafts-molpack@0.2.0