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. Next, in order to install gs-lib via Cargo (as long as this project is private) you need to configure Cargo to use git via the command-line and set up an ssh-key for your Github user. Edit the file ~/.cargo/config such that you get these settings:

$ cat .cargo/config
[net]
git-fetch-with-cli = true

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

To install the library you can now run:

pip install .

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