vaspchg-rs

This is a crate aimed at reading/writing volumetric data file produced by VASP. Mostly the files should be CHGCAR, CHG and PARCHG

Example

```rust use vaspchg_rs::{ChgBase, ChgType};

fn main() -> std::io::Result<()> { // Reading volumetric data let chgcar = ChgBase::from_file("CHGCAR")?;

// Writing volumetric data to another file
chgcar.write_file("another_CHGCAR", ChgType::Chgcar)?;

// manipulating volumetric data
let pos = chgcar.get_poscar().clone();
let mut chg = chgcar.get_total_chg().clone();
chg *= pos.scaled_volume();

// construct another ChgBase object
let new_chg = ChgBase::from_builder(chg, vec![], pos);
new_chg.write_file("new_CHGCAR", ChgType::Parchg)?;
Ok(())

} ```

Usage/Document

Clone this repository then run cargo doc to see the documents.

Detailed usage could be found in ChgBase and unit tests in tests/ folder.