fastatomstruct 0.2.0

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Fast calculation of structural and autocorrelation functions

fastatomstruct is a Python package written in Rust that includes functions to calculate atomic structural quantities. If possible, thread-based parallelization (using rayon) is employed to speed up calculations and take advantage of multicore processors.

What can this package do?

The package can currently calculate the following quantities:

...

Installation

Installing fastatomstruct from source requires

• Python 3
• pip
• a working Rust installation (1.56 and newer), including cargo
• maturin, a Python package that can e.g. be installed using pip3 install --upgrade maturin

To build the Python wheel, run

maturin build --release

The resulting wheel will be located in target/wheels/. You can install it using

python3 -m pip install target/wheels/fastatomstruct-version.whl

Replace "version" with your actual Python version. The package can then be used in Python using e.g. from fastatomstruct import coordination_numbers.

Documentation

The documentation can be found here.

Example usage

Optimizing your installation for performance

Condider using

RUSTFLAGS="-c ..." maturin build --release

to optimize the binary for your local processor. As a downside, this will make the resulting Python wheel less portable.