Installation

equilipy supports Python 3.10-3.14.

1. Install with pip

pip install equilipy

Binary wheels are published for Linux (x86_64, aarch64, and i686; glibc and musl), Windows (AMD64), and macOS (Apple Silicon) with the Fortran runtime bundled, so no compiler is required. On other platforms, including Intel Macs, install from source.

Optional add-ons are installed as pip extras. For the PySide6 desktop GUI (adds the equilipy.gui command):

pip install 'equilipy[gui]'

Note

On minimal Linux systems (servers, cloud images) the GUI can abort with “xcb-cursor0 is needed to load the Qt xcb platform plugin” — Qt needs a few X11 client libraries that PySide6 does not bundle. Fix it once per environment: obtain the libraries (e.g. conda install -c conda-forge xcb-util-cursor, or the distro packages), then run

equilipy.gui --setup-linux-libs

which copies them into PySide6 so a plain equilipy.gui works from then on — no LD_LIBRARY_PATH needed.

For the mpi4py helpers on multi-node clusters:

pip install 'equilipy[hpc]'

Note

For the hpc extra on a cluster, load the site’s MPI module before installing so mpi4py compiles against the same MPI that srun/mpirun launches with. See HPC for details.

2. Install from source

Building from source — for development, or on platforms without a prebuilt wheel — requires a Fortran compiler.

With conda — Linux:

conda install -c conda-forge gfortran_linux-64

macOS (Intel):

conda install -c conda-forge gfortran_osx-64

macOS (Apple Silicon):

conda install -c conda-forge gfortran_osx-arm64

Windows:

conda install -c conda-forge fortran-compiler

Or with a system package manager — Ubuntu / Debian:

sudo apt-get install gfortran

macOS (Homebrew):

brew install gcc

On Windows without conda, install MinGW-w64, copy it to C:\mingw\, and add C:\mingw\bin to the Path environment variable.

Then build and install the wheel:

git clone https://github.com/ORNL/Equilipy.git
cd Equilipy
pip install build meson ninja
python -m build --wheel --outdir ./wheelhouse
pip install wheelhouse/equilipy-*.whl

On macOS with Homebrew, point the build at GNU gcc instead of the Apple clang gcc before building:

export CC=$(brew --prefix)/bin/gcc-15   # adjust to your installed version

Note

When building from source, run the test suite to verify the build: pytest tests -q.