PyPI packaging

.github/workflows/publish.yml

@@ -0,0 +1,76 @@
+name: Publish to PyPI
+
+# Publishing a GitHub release (tag vX.Y.Z) uploads linx-bbn X.Y.Z to PyPI.
+# Running this workflow by hand uploads a dev build to TestPyPI instead.
+on:
+  release:
+    types: [published]
+  workflow_dispatch:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0  # hatch-vcs reads the version from the git tag
+
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.x'
+
+      - name: Build sdist and wheel
+        run: |
+          python -m pip install --upgrade pip build twine
+          python -m build
+          twine check --strict dist/*
+
+      - name: Smoke-test the wheel
+        run: |
+          pip install dist/*.whl
+          # Run outside the checkout so the installed package is imported, not ./linx
+          cd "$RUNNER_TEMP"
+          python -c "
+          import linx, linx.background, linx.abundances
+          from linx.nuclear import NuclearRates
+          for net in ['key_recommended', 'key_PRIMAT_2018', 'key_PRIMAT_2023', 'key_YOF']:
+              NuclearRates(nuclear_net=net)
+          print('linx imported from', linx.__file__)
+          "
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: dist
+          path: dist/
+
+  publish-testpypi:
+    if: github.event_name == 'workflow_dispatch'
+    needs: build
+    runs-on: ubuntu-latest
+    environment: testpypi
+    permissions:
+      id-token: write  # trusted publishing
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist/
+      - uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          repository-url: https://test.pypi.org/legacy/
+          skip-existing: true
+
+  publish-pypi:
+    if: github.event_name == 'release'
+    needs: build
+    runs-on: ubuntu-latest
+    environment: pypi
+    permissions:
+      id-token: write  # trusted publishing
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist/
+      - uses: pypa/gh-action-pypi-publish@release/v1

docs/index.rst

@@ -11,7 +11,11 @@ LINX
 
 Installation
 ------------
-To download and install LINX, please visit our `GitHub <https://github.com/cgiovanetti/LINX>`_.  There you will find detailed instructions for installing LINX and its dependencies.
+LINX is pip installable!  In a clean conda environment, run
+
+    pip install linx-bbn
+
+For installing from source, or with the pinned dependency versions that give faster runtimes, please visit our `GitHub <https://github.com/cgiovanetti/LINX>`_.
 
 Module Structure
 ----------------

pyproject.toml

@@ -0,0 +1,59 @@
+[build-system]
+requires = ["hatchling>=1.27", "hatch-vcs"]
+build-backend = "hatchling.build"
+
+[project]
+# The PyPI name `linx` belongs to an unrelated project; the import name is still `linx`.
+name = "linx-bbn"
+dynamic = ["version"]
+description = "A fast, differentiable, and extensible Big Bang Nucleosynthesis package in JAX"
+readme = "README.md"
+license = "MIT"
+license-files = ["LICENSE.txt"]
+requires-python = ">=3.11"
+authors = [
+    { name = "Cara Giovanetti" },
+    { name = "Mariangela Lisanti" },
+    { name = "Hongwan Liu" },
+    { name = "Siddharth Mishra-Sharma" },
+    { name = "Joshua T. Ruderman" },
+]
+keywords = ["cosmology", "big bang nucleosynthesis", "BBN", "jax", "differentiable"]
+classifiers = [
+    "Intended Audience :: Science/Research",
+    "Operating System :: OS Independent",
+    "Programming Language :: Python :: 3",
+    "Topic :: Scientific/Engineering :: Astronomy",
+    "Topic :: Scientific/Engineering :: Physics",
+]
+# Keep in sync with requirements.txt
+dependencies = [
+    "diffrax==0.7.1",
+    "equinox>=0.12.0",
+    "interpax>=0.3.1",
+    "jax>=0.4.38",
+    "jaxlib>=0.4.38",
+    "numpy>=2.0",
+    "optimistix==0.0.11",
+]
+
+[project.urls]
+Homepage = "https://github.com/cgiovanetti/LINX"
+Documentation = "https://linx.readthedocs.io"
+Issues = "https://github.com/cgiovanetti/LINX/issues"
+Paper = "https://arxiv.org/abs/2408.14538"
+
+[tool.hatch.version]
+source = "vcs"
+
+[tool.hatch.version.raw-options]
+# Untagged builds (TestPyPI dry runs) get X.Y.devN; (Test)PyPI rejects +local versions
+local_scheme = "no-local-version"
+
+[tool.hatch.build.targets.wheel]
+packages = ["linx"]
+exclude = ["*.ipynb"]
+
+[tool.hatch.build.targets.sdist]
+include = ["/linx", "/README.md", "/LICENSE.txt"]
+exclude = ["*.ipynb"]