Installing with pip¶
The simplest way to install Vayesta is to use the
[~]$ git clone https://github.com/BoothGroup/Vayesta [~]$ cd Vayesta [~]$ pip install .
Installation from Source¶
To install Vayesta from source, clone the GitHub repository and use
make to compile:
[~]$ git clone https://github.com/BoothGroup/Vayesta . [~]$ cd Vayesta/vayesta/libs [~]$ mkdir build && cd build [~]$ cmake .. [~]$ make
To ensure that Vayesta is found by the Python interpreter when calling
the installation location needs to be prepended to the
PYTHONPATH environment variable as follows:
[~]$ export PYTHONPATH:"/path/to/vayesta":$PYTHONPATH
This command can be added to the
~/.profile file located in the home dirctory, to ensure that it is excecuted for every new shell instance.
After installation it is a good idea to run the test suite with
pytest using the following command:
[~]$ pytest vayesta/tests