Installation

Setup

The code is available on the Python Package Index. The easiest way to install Clinamen is through pip:

pip install clinamen

We suggest to create a virtual environment in which the Clinamen code can be installed.

The requirements for a successful installation are:

• Python version 3.8 or newer;

• NumPy version 1.18 or newer;

• SciPy version 1.5 or newer;

• Pandas version 1.0 or newer;

• scikit-learn version 0.23 or newer;

• Cython version 0.29 or newer;

• mpi4py version 3.0 or newer;

• h5py version 2.10 or newer;

• Atomic Simulation Environment version 3.19 or newer;

• PyTorch version 1.7 or newer;

• GPyTorch version 1.3 or newer;

• DScribe version 0.4 or newer.

It might be that some packages cannot be installed directly with the Clinamen package using pip (for example PyTorch installation could fail in this way). For this reason these packages have to be installed manually before installing Clinamen with pip.

The Clinamen package can also be installed from source from the online Gitlab repository.

To install the Clinamen package, create a new directory and clone the repository. From the root directory, run the command:

python3 setup.py build_ext --inplace

Export the package’s top directory to the PYTHONPATH environmental variable. Now the package can be imported and used.