pele 0.1.1

pele 0.1.1 provides portable PyPI wheels for the Python Energy Landscape Explorer, with tools for global optimization, energy minimization, attractor identification, transition-state searches, and energy-landscape analysis.

Wheels support CPython 3.11–3.14 on Linux x86_64 with glibc 2.28 or newer and macOS 14 or newer on Intel and Apple Silicon. Windows is not supported.

python -m pip install pele==0.1.1

The wheels bundle SUNDIALS, OpenBLAS/LAPACK, and the required OpenMP and Fortran runtime libraries. Compilers and a conda environment are not required to install a supported wheel. Third-party notices are included in the distributions.

The tested source distribution is attached to this GitHub release. PyPI hosts all twelve wheels; it rejected the source archive because that filename was previously used by a deleted upload and cannot be reused. Building from source requires C/C++/Fortran compilers, SUNDIALS, Eigen, LAPACK headers, and OpenMP. CPU-specific optimization is opt-in through -Csetup-args=-Dnative=true; GUI and LAMMPS setup is described in the README.

The release workflow repairs Linux wheels with auditwheel and macOS wheels with delocate, then runs installed-package tests with native-library search paths cleared. Compiled conda-forge packages will follow recipe review and feedstock builds.