Developing

If you plan to make change to the code in this repository, you can use the steps below.

Clone the repository:

$ cd <your development area>
$ git clone https://gitlab.diamond.ac.uk/xchem/echolocator.git

It is recommended that you install into a virtual environment so this installation will not interfere with any existing Python software. Make sure to have at least python version 3.10 then:

$ python3 -m venv /scratch/$USER/myvenv
$ source /scratch/$USER/myvenv/bin/activate
$ pip install --upgrade pip

Install the package in edit mode which will also install all its dependencies:

$ cd echolocator
$ pip install -e .[dev,docs]

Now you may begin modifying the code.