Installation

PIP

Installation using pip is available for equilipy. To install equilipy in your desktop/laptop:

pip install equilipy

equilipy requires a Fortran compiler in the local environment. To install a Fortran compiler, please follow Preinstall.

The test suite in the ./test/* directory is integrated into the build process for .whl files using GitHub Actions. No further testing is necessary when installing via pip.

For HPC environment, use equilipy-hpc instead of equilipy

pip install equilipy-hpc

equilipy-hpc uses mpi4py to interface with MPI tools. MPI tools such as OpenMPI or MPICH must be preinstalled. To install To install OpenMPI and mpi4py, check out Preinstall.

Install from the source

GitHub repository provides source codes to build equilipy. To install equilipy from the source:

1. Clone the repository

   git clone https://github.com/ORNL/Equilipy.git
   

2. Install dependant packages using pip.

   pip install numpy wheel meson ninja
   

3. Create wheels

   python setup.py bdist_wheel --dist-dir=./wheelhouse
   

   Note that on macOS it may be necessary to explicitly use GNU gcc instead of the Apple clang gcc. For example, with a brew installation, export CC before calling setup.py:

   export CC=/usr/local/Cellar/gcc/*/bin/gcc-*
   

4. Install from .whl file

   pip install wheelhouse/equilipy-*.whl
   

When building equilipy from the source, consider running the test suite located in the ./test/* directory. This test suite ensures the reliability of the core functions in equilipy.