Work in progress...
Clone the repository and cd to the created directory. Install the dependencies using pip:
sudo pip install -r requirements.txt
You need to create a configuration file in ~/.ljparspace.cfg with the following format:
[DEFAULT]
postg_path = /path/to/postg
You can use the bin/validate.py script to validate the LJ parameters by giving a wave function and its Gromacs topology file.
Read CONTRIBUTING.