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Development

These pages are for modifying molpack rather than just using it.

molpack is a Rust packing engine with three public surfaces:

  • molcrafts-molpack Rust library (lib name: molpack)
  • molpack CLI binary (cli feature)
  • molcrafts-molpack Python wheel under python/

Read first

  • Architecture maps modules, data flow, optimizer loops, and the objective-evaluation hot path.
  • Extending walks through custom AtomRestraint, Region, and Callback implementations, plus binding a custom in-loop optimizer.

Validation commands

cargo test -p molcrafts-molpack --lib --features cli
cargo test -p molcrafts-molpack --doc --features cli
cd python
maturin develop --release
pytest
cargo fmt
cargo clippy --all-targets --all-features -- -D warnings

Behaviour is tested in #[cfg(test)] modules next to the code that owns it; molpack has no tests/ directory, no benchmark suite and no regression harness. The whole Rust tier runs in seconds.