This page only concerns the installation of calorine. If you want to install GPUMD, please consult the GPUMD documentation
Stable versions of calorine are provided via PyPI.
This implies that calorine can be installed using
pip3 install calorine --user
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:
pip3 install --user git+https://gitlab.com/materials-modeling/calorine.git