Python binding of Moyo


Keywords
crystallography, materials-science, python, rust, symmetry
Licenses
Apache-2.0/MIT
Install
pip install moyopy==0.1.13

Documentation

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

Interfaces

  • Rust: core implementation
  • Python: Python binding
  • C: C binding
  • JavaScript: JavaScript and WebAssembly binding

Dev

cargo install cargo-release cargo-edit cargo-deny cargo-semver-checks

How to release

  1. cargo semver-checks to lint a new release
  2. cargo set-version --bump patch for patch version increment
  3. Write change log and git-commit
  4. 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.