A Python extension for computing spectra from Hamiltonians
Project description
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.
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distributions
Hashes for ham2spec-0.6.2-cp39-cp39-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b2189c8cd7125c4885917f9126329c1f9326d86a8bb284603efeec95d31cc161 |
|
MD5 | 07399a3aaef132aecb0405abe2102771 |
|
BLAKE2b-256 | 4fdce8cd1ff806fe972cd2f11563b482a8e34e8bb11b0f3af3bf5bd4adffa63c |
Hashes for ham2spec-0.6.2-cp38-cp38-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b796254a0aa84b76af095b117560855419b24cc9c60d84c3a32a3c0b16324751 |
|
MD5 | c5167b7ec681ddb9eac34386194bc8ec |
|
BLAKE2b-256 | 2f10abbf25f37837a3853c58696a60db3ec9de530b7a5614f65857aceb79dcfd |