The newest versions of the package are compatible with Python >= 3.6 (tested on 3.6, 3.7, 3.8, 3.9 and 3.10). DScribe versions <= 0.2.7 also support Python 2.7. We currently only support Unix-based systems, including Linux and macOS. For Windows-machines we suggest using the Windows Subsystem for Linux (WSL). The exact list of dependencies are given in and all of them will be automatically installed during setup.

The package contains C++ extensions that are automatically compiled during install. On Linux-based systems the compilation tools are typically installed by default, on MacOS you may need to install additional command line tools if facing issues during setup (see common issues below).


The latest stable release is available through pip:

pip install dscribe


We also provide a conda package through the conda-forge project. To install the package with conda, use the following command:

conda install -c conda-forge dscribe

From source

To install the latest development version from source, clone the source code from github and install with pip from local file:

git clone
cd dscribe
git submodule update --init
pip install .

Common issues

  • fatal error: pybind11/pybind11.h: No such file or directory: The package depends on pybind11 which is used for communication between python and the C++ extensions. Although pybind11 is specified as a requirement in, you may experience issues in pip correctly finding it. In this case you will need to install pybind11 before attempting to install dscribe by using the following command:

    pip install pybind11
  • fatal error: Python.h: No such file or directory: The package depends on C/C++ extensions that are compiled during the setup. For the compilation to work you will need to install the pythonX.X-dev-package, where X.X is the python version you use to run dscribe. E.g. for python 3.7 on Ubuntu this package could be installed with:

    sudo apt install python3.7-dev
  • Installation errors on MacOS: The package depends on C++ extensions that are compiled during the setup. If experiencing problems with setup on MacOS, you may need to install the Xcode Command Line tools package. This can be done with:

    xcode-select --install