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).