geometric-pyo3 0.1.2

PyO3 (Rust) interface to geomeTRIC (molecular structure geometry optimization program)
Documentation 
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pub use crate::engine::{get_pyo3_engine_cls, init_pyo3_molecule};
pub use crate::interface::{GeomDriverAPI, GradOutput, PyGeomDriver};
pub use crate::optimize::run_optimization;
pub use crate::util::{toml2py, tomlstr2py};