Majordome

General utilities for scientific Python and numerical simulation.

• Majordome docs

Development

Linux

For convenience, the full workflow has been added to develop.sh, which handles environment creation, activation, and package compilation. By default build is done within a podman container, which can be replaced by docker by configuring CONTAINER variable in the script. Upon execution the script build/activate a container and leaves the user at a Bash shell; there you can manage the project or simply call the script again to launch a build.

Please, when adding new dependencies to pyproject.toml, make sure to also add them to src/configuration/requirements.txt so that container builds are more efficient (as no packages are installed temporarily when running the container in interactive mode). The build environment is maintained at src/configuration/Containerfile.

Windows

For convenience, you find a develop.ps1 script in project root, or you can adopt manual builds as described below.

For developing the package, consider doing so from within a virtual environment; that will makes things easier to check versions and pin them properly in package dependencies, as needed. You will also need Rust to be available for compiling the main library. Following the next snippet, install, activate, upgrade pip and make majordome ready for development.

python -m venv venv
venv/Scripts/Activate.ps1
python -m pip install --upgrade pip
pip install -e .[docs,extras]

During development it is highly recommended to verify documentation build succeeds; in practice it is automatically generated and deployed by a GitHub workflow. From within a development environment created as per the previous section (and containing the package installed at least in development mode), run the following:

pip install .[docs]
sphinx-build -E -b html -c docs/ docs/src/ docs/_build/

Distribution

Note for now the distribution of binaries is being done only through GitHub. Once a stable version is reached, consider updating this section for PyPI.

For distribution, maintainers need to do the following:

python -m pip install --upgrade twine
python -m pip install --upgrade build
python -m build
python -m twine upload --repository majordome dist/*

Wishlist

• Implement diffusional Grashof number in majordome.transport.SutherlandFitting, which is related to mass transfer arising because of the buoyant force caused by the concentration inhomogeneities.

• Create a data converter to create Ansys Fluent SCM files directly from Cantera YAML (species data and reactions).

• Add generation of TUI commands for Fluent expression generator (and further expand to general Fluent setup).