CCPBioSim Shared Infrastructure

Shared defaults for CCPBioSim software projects: consistent dependency management, community-health files and, later, CI and release workflows.

Centralising maintenance does not require centralising every decision. Policy and repeated mechanics are shared. Scientific decisions stay in each package repository: dependency floors, supported Python versions, package paths, conda recipes and release exceptions.

flowchart LR
    A["CCPBioSim/.github<br/>shared defaults"] --> B["Renovate presets"]
    A --> C["Community-health defaults"]
    A -.-> D["Reusable workflows<br/>(planned)"]
    B --> R["Package repositories"]
    C --> R
    D -.-> R

    style A fill:#245b78,color:#ffffff,stroke:#245b78
    style D fill:#e8eef3,color:#17324d,stroke:#9aafbf,stroke-dasharray: 4 4

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Status

Area	Status
Renovate presets	Live
Pull request and issue templates	Live
CONTRIBUTING.md, CODE_OF_CONDUCT.md, SECURITY.md defaults	Live
Reusable CI, release and maintenance workflows	Built, not yet used by a repository
Workflow linting through pre-commit	Live

Using it

Renovate. Add a small .github/renovate.json to a repository:

{
  "extends": [
    "github>CCPBioSim/.github//renovate/default",
    "github>CCPBioSim/.github//renovate/python"
  ],
  "assignees": ["<maintainer>"]
}

Changes here reach every repository on its next Renovate run. Runtime dependencies, dev tools and GitHub Actions are each grouped, and every pull request carries the dependencies label alongside ci, python, production-deps or dev-dependencies.

Community-health files. Nothing to do. GitHub inherits them for repositories without their own copy, and a local file always wins.

Finding dependency updates across the organisation:

org:CCPBioSim is:pr is:open label:dependencies

Workflows

Reusable workflows live in .github/workflows/. The folder is nested because this repository is itself called .github, so a caller writes the name twice:

uses: CCPBioSim/.github/.github/workflows/<name>.yaml@<full commit SHA> # X.Y.Z

Callers pin a full commit SHA with the version in a trailing comment, so Renovate can propose updates. A called workflow cannot have more permissions than its caller, so a caller grants what the table lists. Triggers, schedules and concurrency stay in the caller.

Workflow	Purpose	Caller provides
ci-test-python	Run pytest on a Python and OS matrix and upload coverage	package, and checks, statuses and pull-requests write
ci-test-conda	The same for conda-based setups such as AiiDA plugins	package, matrix, conda-packages, and checks and statuses write
ci-docs	Build Sphinx docs with warnings as errors	Nothing required
ci-pre-commit	Run all pre-commit hooks	Nothing required
ci-lowest-dependencies	Test at the lowest versions that pyproject.toml allows	Lower bounds written as ranges
ci-conda-build	Build a conda recipe without uploading it	Nothing required
ci-coveralls-finish	Close a parallel Coveralls build	Run it after the coverage jobs
release-prepare	Check the version, update version files through a merged pull request, tag and create the GitHub release	version, contents and pull-requests write, and AUTO_PR_MERGE when version-files is used
release-pypi	Build from the release tag and publish to PyPI	tag and PYPI_API_TOKEN
release-conda	Build from the release tag and upload to Anaconda.org	tag and ANACONDA_TOKEN
maintenance-license-year	Open a pull request that updates the license year	contents and pull-requests write

The actions/cpp-coverage-upload composite action turns gcov data into an lcov report and uploads it to Coveralls as a named parallel build, so C++ coverage combines with Python coverage. ci-test-python and ci-test-conda take pre-test-command, and ci-docs takes pre-build-command, for steps that must run first, such as downloading data or generating files. The release workflows also take dry-run, which runs every step except the ones that publish or change the repository.

Workflows in this repository are linted with actionlint and zizmor through pre-commit, which runs in CI through ci-pre-commit.

A pull request workflow in a package repository looks like this:

jobs:
  test:
    uses: CCPBioSim/.github/.github/workflows/ci-test-python.yaml@<sha> # X.Y.Z
    permissions:
      contents: read
      checks: write
      statuses: write
      pull-requests: write
    with:
      package: mypackage
  docs:
    uses: CCPBioSim/.github/.github/workflows/ci-docs.yaml@<sha> # X.Y.Z
    permissions:
      contents: read
  pre-commit:
    uses: CCPBioSim/.github/.github/workflows/ci-pre-commit.yaml@<sha> # X.Y.Z
    permissions:
      contents: read

Defaults and policy

The defaults in the shared workflows are the organisation baseline. Checks that validate compatibility run the full supported Python set by default. Checks that validate presentation run one leg by default. A repository widens or narrows these explicitly in its own workflow, and each exception is its own choice to document.

Workflow	Default Python	Default OS
ci-test-python	Full supported set	Linux
ci-lowest-dependencies	Full supported set	Linux
ci-conda-build	Full supported set	Linux
ci-docs	Latest only	Linux
ci-pre-commit	Latest only	Linux

Python versions. The default set is the three newest stable CPython releases. A package's own pyproject.toml is the source of truth, so its matrix should match its requires-python and classifiers. A package with a narrower range overrides the default in its workflow. Adding a Python version waits until the package's dependencies support it, and dropping one is a deliberate, reviewed change.

Operating systems. The default is Linux only. Add macOS and Windows where a package has platform-specific behaviour, such as native code, numerical libraries or documented platform support. A scheduled workflow can run the wider matrix so pull requests stay quick.

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_{Maintained by the CCPBioSim community.}