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, Handler, and Relaxer implementations.

Validation commands¶

cargo test -p molcrafts-molpack --lib --tests
cargo test -p molcrafts-molpack --release --test examples_batch -- --ignored
cd python
maturin develop --release
pytest
cargo fmt
cargo clippy -- -D warnings

The ignored examples_batch test runs the canonical Packmol-equivalent workloads and is intentionally slower than the fast unit/integration tier.