Metadata-Version: 2.1
Name: fastatomstruct
Version: 0.2.0
Author: Nils Cedric Holle <nils.holle@uni-muenster.de>
Author-email: Nils Cedric Holle <nils.holle@uni-muenster.de>
Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM

# 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.](https://ag-salinga.zivgitlabpages.uni-muenster.de/fastatomstruct)

## 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.

