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++17 compliant compiler to be installed on your system, e.g., GCC 7 and above or Clang 5 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

Rebuilding the C++ extension during development

If you have cloned the repository and are editing the C++ source under src/nepy/, rebuild the extension in place rather than reinstalling the package:

python setup.py build_ext --inplace --force

This requires a C++17 compliant compiler and, for the Python bindings, pybind11 to be available.