DelPhi4Py

A python wrapper for the Poisson-Boltzmann Equation solver DelPhi

Installation

End users should install a prebuilt wheel. This package currently targets Linux CPython 3.9 through 3.14.

From PyPI:

python -m pip install --upgrade pip
python -m pip install delphi4py

From a downloaded release wheel:

python -m pip install /path/to/delphi4py-*.whl

If no compatible wheel is available for your interpreter or platform, you will need to build from source.

For maintainers, wheel builds are intended to run locally rather than through GitHub Actions.

Source build requirements

• python3
• NumPy

DelPhi compilation dependencies

• a modern gcc / g++ / gfortran toolchain on PATH
• libgfortran.so.5

Build a wheel from source

The project exposes a standard Python build backend, so source builds should produce a wheel for the active interpreter.

pixi run -e py312 python -m build --wheel

Verification

To smoke-test an installed wheel against the example inputs:

pixi run -e py312 python example/wheel_smoke_test.py

To validate a local source-tree build, run test.py in example/ and look for a "successful exit" message:

pixi run -e py312 python example/test.py

To run the automated unit and end-to-end tests from the source tree:

pixi run -e py312 pytest tests

Release build

Bump the version (updates pyproject.toml, delphi4py/__init__.py and meson.build) before building:

pixi run -e release bump-version patch    # or minor, major, or an explicit 1.7.0
pixi run -e release bump-version patch --dry-run

Build release artifacts locally with cibuildwheel. On Linux, cibuildwheel uses manylinux containers, so you need Docker or Podman available on the host.

With pixi:

pixi install -e release
pixi run -e release build-wheels
pixi run -e release build-sdist

This writes wheels to wheelhouse/ and the source distribution to dist/.

If you want to upload manually after checking the artifacts (both the sdist in dist/ and the wheels in wheelhouse/ are uploaded):

pixi run -e release upload-testpypi
pixi run -e release upload-pypi

License

DelPhi4Py itself is distributed under a LGPL-3.0, however, DelPhi is proprietary software. To use DelPhi the user is required to download the DelPhi license here