castep-cell-io 0.2.14

A crate helping to parse, edit and save `castep` input file format `.cell`
Documentation 
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mod constraints;
mod kpoint;
mod lattice;
mod positions;
mod species;
mod symmetry;

pub use constraints::ConstraintsKeywords;
pub use kpoint::KPointKeywords;
pub use lattice::LatticeBlockType;
pub use positions::PositionsKeywords;
pub use species::SpeciesKeywords;

#[derive(Debug, Default)]
pub enum ItemTypes {
    #[default]
    Block,
    Physical,
    Logical,
    D,
    RealVector,
    IntegerVector,
}

#[derive(Debug)]
pub enum KeywordType<'s> {
    Block(&'s str),
    Field(&'s str),
}

#[allow(non_camel_case_types)]
#[non_exhaustive]
#[derive(Debug)]
pub enum DocumentSections<'s> {
    CellLatticeVectors(LatticeBlockType),
    IonicPositions(PositionsKeywords),
    KPoint(KPointKeywords),
    Constraints(ConstraintsKeywords),
    Symmetry,
    Species(SpeciesKeywords),
    Misc(KeywordType<'s>),
    End,
}