bader 0.1.1

Grid based Bader charge partitioning
Documentation

bader-rs (0.1.1) build Latest Version MSRV: rustc 1.40+

Multi-Threaded Bader Charge Partitioning. Based on methods presented in Yu Min and Trinkle Dallas R. 2011 J. Che.m Phys. 134 064111 and W Tang et al 2009 J. Phys.: Condens. Matter 21 084204 with adaptions for multi-threading.

Installation

Pre-built Binary

There are pre-built 64bit binaries for Linux, Mac and Windows provided with the source code for the latest release.

Cargo

If these binaries don't cover your OS the easiest way to install is via cargo.

$ cargo install bader

From Source

To compile from source run the following which will create the ./target/release/bader executable.

$ git clone -b v0.1.1-release https://github.com/kerrigoon/bader-rs
$ cd bader-rs
$ cargo build --verbose --release

From here you can either move or link the binary to folder in your path.

$ mv ./target/release/bader ~/bin

Minimum Supported Rust Version (MSRV)

This crate is guaranteed to compile on stable Rust 1.40.0 and up. It might compile with older versions but that may change in any new patch release. To test this crate requires Rust 1.42.0 and above.

Usage

For a detailed list of usage options run

$ bader --help

Output

The program outputs two files, ACF.dat & BCF.dat. The Atomic Charge File (ACF.dat) contians the charge (and spin) information for each atom and the Bader Charge File (BCF.dat) contains the information about each Bader volume. The BCF file also includes the atom number in the number column formatted as 'atom number: bader volume'.

License

MIT