Gaussian basis functions

Repository used for exploration of Gaussian and Hermite Gaussian basis functions.

Dependencies

To install this package you first need (assuming you already have Python and pip installed) the Rust compiler. The easiest way to get Rust is found here.

To install the necessary development dependencies using pip , run:

$ pip install -r requirements.txt

Virtual environment

It is recommended to set up a virtual environment prior to running pip. Do this via:

$ python -m venv venv
$ source venv/bin/activate

To deactivate the environment run:

$ deactivate

Installation

If you have cloned the repository you can now run:

pip install .

or

pip install -e .

in your local clone. Otherwise, you can also install via git by (if an SSH key has been set up):

pip install git+ssh://git@github.com/Schoyen/gaussians.git

Or using regular HTTPS:

pip install git+https://github.com/Schoyen/gaussians.git