Installation

Optional Preperationsteps

1. Create a github account

2. crate an ssh-key and add it to your github account (see here)

3. Familiarise with python

4. Install anaconda

Installation

Clone the project

git clone git@github.com:chemcomppla/chemcomp.git

move into directory:

cd chemcomp

Install conda. virtual environment:

conda create -n chemcomp -f ci/environment-3.11.yml
conda activate chemcomp

Install chemcomp:

pip install -e .

Installation from pypi

Instead of cloning the repository, you can also install chemcomp from pypi

pip install chemcomp