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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

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.