Installation

Note

Here, we only describe the installation of calorine. If you want to install GPUMD, please consult the GPUMD documentation

Installation from PyPI

Stable versions of calorine are provided via PyPI. This allows one to install calorine using pip via:

pip install calorine --user

The PyPI package is provided as a source distribution. As a result, the C++ code has to be compiled as part of the installation, which requires a C++11 compliant compiler to be installed on your system, e.g., GCC 4.8.1 and above or Clang 3.3 and above.

Installing the development version

If installation via pip fails or if you want to use the most recent (development) version you can run:

pip install --user git+https://gitlab.com/materials-modeling/calorine.git