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Project description
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 usingpip3 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.
Project details
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