Python bundles with foss/2026.1

[laraPPr]

• link to support ticket: 2026040460000039
• list of software than needs update to 2026.1:
  • Python-bundle-PyPI/2025.07-GCCcore-14.3.0
    • extra extensions: cattrs cookiecutter platformdirs furo intersphinx-registry jupytext myst-nb myst-parser numpydoc sphinx-autobuild sphinx-codeautolink sphinx-copybutton sphinxcontrib-bibtex
    • domain specific extra extensions: tinyff tinydft astropy qc-gbasis soapboxslide stacie
  • IPython/9.4.0-GCCcore-14.3.0
    • extra extensions: ipytest ipympl
  • Cartopy/0.24.1-foss-2025a
  • FFmpeg/7.1.1-GCCcore-14.2.0
  • git-lfs/3.6.1
  • hypothesis/6.133.2-GCCcore-14.2.0
  • matplotlib/3.10.3-gfbf-2025a
  • MDTraj/1.11.0-foss-2025a
  • netCDF/4.9.3-gompi-2025a
  • netcdf4-python/1.7.2-foss-2025a
  • networkx/3.5-gfbf-2025a
  • numdifftools/0.9.41-gfbf-2025a
  • OpenMM/8.3.0-foss-2025a
  • opt-einsum/3.4.0-GCCcore-14.2.0
  • Pint/0.24.4-GCCcore-14.2.0
  • pydantic/2.11.7-GCCcore-14.2.0
  • PyYAML/6.0.2-GCCcore-14.2.0
  • RDKit/2025.03.4-foss-2025a
  • schemdraw/0.20-GCCcore-14.2.0
  • scikit-learn/1.7.0-gfbf-2025a
  • SciPy-bundle/2025.06-gfbf-2025a
  • tqdm/4.67.1-GCCcore-14.2.0
  • typing-extensions/4.14.0-GCCcore-14.2.0
  • xarray/2025.7.0-gfbf-2025a
  • zarr/3.0.10-foss-2025a
  • sympy/1.14.0-gfbf-2025a
  • nglview/3.1.4-foss-2025a
  • OpenForceField-Toolkit/0.16.9-foss-2025a
  • jax/0.7.0-gfbf-2025a
  • code-cli/1.104.1
  • OpemMM-ML (plus extentions mace cuequivariance (consists of many packages for specific cuda versions etc) Development utilities, can be installed with Pip but are not real Python packages pre-commit https://pre-commit.com/ ruff https://astral.sh/ruff)
• website:
• installation docs: ...
• toolchain: foss/2026.1
• easyblock to use: PythonBundle
• required dependencies:
  • ...
• optional dependencies:
  • ...
• notes:
  • Additional modules of interest for next year (exist, but older toolchains) Pytorch with CUDA support Additional PyPI installed this year (Can be ignored for now @boegel will discuss this with them)
  • Some issues they reported with 2025a try to resolve these:
    • Python-bundle-PyPI spring cleaning suggestions easybuilders/easybuild-easyconfigs#25642
    • Wrong kiwisolver version patch for recent matplotlib versions easybuilders/easybuild-easyconfigs#25675
    • Remove sklearn=0.0 package from scikit-learn easybuilds easybuilders/easybuild-easyconfigs#25676
    • Inconsistent jsonschema dependencies in jupyter-server-2.17.0-GCCcore-14.3.0.eb and Python-bundle-PyPI-2025.07-GCCcore-14.3.0.eb easybuilders/easybuild-easyconfigs#25677
  • Deadline: 1 July 2026
• effort: (TBD)
• other install methods
  • conda: yes (link?) / no
  • container image: yes (link?) / no
  • pre-built binaries (RHEL8 Linux x86_64): yes (link?) / no
  • easyconfig outside EasyBuild: yes / no

[boegel]

Start with update of:

• Python-bundle-PyPI (taking into account Python-bundle-PyPI spring cleaning suggestions easybuilders/easybuild-easyconfigs#25642);
• SciPy-bundle;
• matplotlib (taking into account Wrong kiwisolver version patch for recent matplotlib versions easybuilders/easybuild-easyconfigs#25675);
• scikit-learn (taking into account Remove sklearn=0.0 package from scikit-learn easybuilds easybuilders/easybuild-easyconfigs#25676);
• jupyter-server (taking into account Inconsistent jsonschema dependencies in jupyter-server-2.17.0-GCCcore-14.3.0.eb and Python-bundle-PyPI-2025.07-GCCcore-14.3.0.eb easybuilders/easybuild-easyconfigs#25677);

That should already result in many others being dragged along due to dependencies.