ham2spec 0.5.0

A Python extension for computing spectra from Hamiltonians

ham2spec

This is a Python extension written in Rust using PyO3 and maturin.

This module computes absorption and circular dichroism (CD) spectra from a Hamiltonian and a set of pigment positions and transition dipole moments. It's primarily used by the fmo_analysis tool.

Installation

Right now this only works on macOS because I only have a macOS system to test on. The primary hurdle to building on other systems is the dependency on LAPACK. Your system will need to have a LAPACK implementation installed, and you'll need to set the correct lapack_src feature.

Development

The Python extension module requires a crate-type of "cdylib", but running examples and requires a crate-type of "rlib". In order to accommodate both you'll need to run tests via

$ cargo test --lib

and examples via

$ cargo run --no-default-features --example example_name

License

Licensed under either of

• Apache License, Version 2.0, (LICENSE-APACHE or http://www.apache.org/licenses/LICENSE-2.0)
• MIT license (LICENSE-MIT or http://opensource.org/licenses/MIT)

at your option.

Contribution

Unless you explicitly state otherwise, any contribution intentionally submitted for inclusion in the work by you, as defined in the Apache-2.0 license, shall be dual licensed as above, without any additional terms or conditions.