Installation

Installation via pip or conda

Stable versions of dynasor are provided via PyPI and as part of conda-forge. This implies that dynasor can be installed using pip via:

pip install dynasor

or using conda via:

conda install -c conda-forge dynasor

dynasor requires Python 3.6 or higher, numpy, as well as a C99-complient C-compiler.

Installation via setup.py

If installation via pip fails or if you want to use the most recent (development) version you can clone the repository and install using the setup.py script as follows:

git clone git@gitlab.com:materials-modeling/dynasor.git

or in the form of a tarball or zip-archive. On nix systems, compilation is usually staightforward after cloning the repository and merely requires executing the following commands on the command line:

cd dynasor
python3 setup.py install --prefix=<build-path>

In case the compilation fails, one should check the settings in the file build_config.py.

After a successful compilation the binary can be found in <build-path>/bin whereas the libraries are located in <build-path>/lib. One now ought to update the PATH environment variable:

export PATH=<build-path>/bin:$PATH

as well as the PYTHONPATH variable:

export PYTHONPATH=<build-path>/lib/pythonX.Y/site-packages:$PYTHONPATH

where X.Y denotes the Python version. If dynasor is used repeatedly it is a good idea to add these commands to the .bashrc file (or equivalent).