`dtfbplus-sys`

Generates Rust bindings for the C interface of DFTB+, a package implementing the Density Functional-based Tight Binding method.

Usage

dftbplus-sys is not yet published on crates.io.

You must use a git dependency:

[dependencies]
dftbplus-sys = { git = "https://github.com/ExpHP/dftbplus-sys", tag = "v0.0.2" }

Some assembly may be required!

dftbplus-sys currently always links to a system installation of libdftb+. You need to build DFTB+ with some specific flags to make this work!

Please see Installing DFTB+ for dftbplus-sys for more information.

Docs

See api/mm/dftbplus.h in the DFTB+ source tree. This is the file that bindings will be generated to.

If you just want to see the rust signatures for the bindings, you can also generate those yourself:

git clone https://github.com/ExpHP/dftbplus-sys
cd dftbplus-sys
cargo doc --open

Configuration

There are currently no environment vars or cargo features for configuring dftbplus-sys.

Does it work?

For an easier time diagnosing building/linking issues, you can clone this repo and try running the link-test example. It should create an empty file named link-test.out.

$ git clone https://github.com/ExpHP/dftbplus-sys
$ cd dftbplus-sys
$ cargo run --example=link-test || echo "failure!"
$ ls -l link-test.out
.rw-r--r-- 0 lampam 30 Apr 10:34 link-test.out

Be sure to try this using the environment variables and --features that you plan to enable in your own project.

License

The Rust crate dftbplus-sys is licensed under either the MIT license or the Apache License (Version 2.0), at your option.

DFTB+ is free software licensed under the GNU Lesser GPL v3.0. Its source code is available at https://github.com/dftbplus/dftbplus.

Please notice that the license of DFTB+ contains terms that apply to any code that uses dtfbplus-sys to link to DFTB+. Please see the file LICENSE-LGPL for more details.

Release notes

See Release notes.

Citations

For DFTB+:

B. Aradi, B. Hourahine, and Th. Frauenheim. DFTB+, a sparse matrix-based implementation of the DFTB method, J. Phys. Chem. A, 111 5678 (2007).