Installation

Note

This page only concerns installation of calorine. If you want to install GPUMD, please consult the GPUMD documenation

Installation via pip

Stable versions of calorine are provided via PyPI. This implies that calorine can be installed using pip via:

pip3 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 do:

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