Installation

The package is compatible with Python >= 3.6 (tested on 3.6, 3.7, 3.8 and 3.9). We currently only support Unix-based systems.

From PyPI

The latest stable release is available on PyPI. Install it with pip:

pip install partycls

From source

Warning

A Fortran compiler (e.g. gfortran) is required to automatically compile Fortran sources. Make sure you have one installed before issuing the make install command.

To install the latest development version from source, clone the source code from the official GitHub repository and install it with:

git clone https://github.com/jorisparet/partycls.git
cd partycls
pip install -r requirements.txt
make install

Run the tests using:

make test

or manually compile the Fortran sources and run the tests:

cd partycls/
f2py -c -m neighbors_wrap neighbors.f90
cd descriptor/
f2py -c -m realspace_wrap realspace.f90
cd ../../
pytest tests/

Dependencies

partycls relies on several external packages, most of which only provide additional features and are not necessarily required.

Required

Optional