Getting started

This project is written in pure Python and can therefore be installed using common package managers. Note that we not yet released this project to PyPi, and the installation must therefore be done via Github.

Installation

This project can be installed using pip:

pip install git+https://github.com/Schoyen/hartree-fock.git

Alternatively, the same task can be accomplished using three commands:

git clone https://github.com/Schoyen/hartree-fock.git
cd hartree-fock
pip install .

This downloads the repository and installs directly from the setup.py-file. In order to update to the latest version use:

pip install -U git+https://github.com/Schoyen/hartree-fock.git

or, whilst inside the cloned repo:

pip install -U .

Pipenv

The recommended way to install this project as of now is by using pipenv. Run:

pipenv install -e git+https://github.com/Schoyen/hartree-fock.git#egg=hartree-fock

This will install the project with all dependencies.

Conda Environment

Due to some of the optional dependencies in quantum-systems, it can be useful to set up a conda environment. We have included an environment specification file for this purpose:

conda environment create -f environment.yml
conda activate hf

Deactivating the conda environment is done with:

conda deactivate

The environment can be updated with:

conda env update -f environment.yml