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moyo

pre-commit.ci status image moyo at crates.io image

A fast and robust crystal symmetry finder, written in Rust.

Several times faster symmetry detection than Spglib for Materials Project dataset
  • Rust support available via crates.io
  • Python support available via PyPI

Interfaces

Dev

cargo install cargo-release cargo-edit cargo-deny

How to release

  1. cargo install cargo-release cargo-edit cargo-semver-checks
  2. cargo semver-checks to lint a new release
  3. cargo set-version --bump patch for patch version increment
  4. Write change log and git-commit
  5. cargo release --execute (If you already release the package in crates.io, run cargo release --execute --no-publish)

Debugging

RUST_LOG=debug cargo test -- --nocapture

Acknowledgments

We thank Dr. Yusuke Seto for providing the crystallographic database. We thank Juan Rodríguez-Carvajal for providing the magnetic space-group database.