Installation

Requirements

• Python 3.8 or newer

• NumPy 1.11.0 or newer

• SciPy 0.18.8 or newer

• Scikit-learn 0.24.2

• importlib-metadata 0.12

• rmsd 1.4

• PySCF 2.0.0

Installation from source

You can get the source from gitlab like this:

$ git clone https://gitlab.com/pavanello-research-group/qmlearn.git
$ python -m pip install ./qmlearn

or simpler:

$ python -m pip install git+https://gitlab.com/pavanello-research-group/qmlearn.git

You can find a Video Tutorial here.