Add automated Conda publishing to release workflow

.github/workflows/release.yaml

@@ -146,3 +146,46 @@ jobs:
       env:
         FLIT_USERNAME: __token__
         FLIT_PASSWORD:  ${{ secrets.PYPI_API_TOKEN }}
+
+  conda:
+    name: publish conda to anaconda.org
+    needs: [tag, release]
+    runs-on: ubuntu-24.04
+
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+        with:
+          ref: main
+
+      - name: Set version in conda recipe
+        run: |
+          sed -i -E "s/^{% set version = \".*\" %}$/{% set version = \"${{ github.event.inputs.version }}\" %}/" conda-recipe/meta.yaml
+
+      - name: Setup Conda
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          miniforge-variant: Miniforge3
+          python-version: "3.12"
+          auto-activate-base: false
+
+      - name: Install build tools
+        shell: bash -l {0}
+        run: |
+          conda install -y conda-build anaconda-client
+          conda config --add channels conda-forge
+          conda config --set channel_priority strict
+          conda config --set anaconda_upload no
+
+      - name: Build package
+        shell: bash -l {0}
+        run: |
+          conda build conda-recipe
+
+      - name: Upload to Anaconda
+        shell: bash -l {0}
+        env:
+          ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
+        run: |
+          PKG_PATH=$(conda build conda-recipe --output)
+          anaconda -t "$ANACONDA_API_TOKEN" upload "$PKG_PATH" --user CCPBioSim --force

.pre-commit-config.yaml

@@ -12,6 +12,7 @@ repos:
       - id: check-added-large-files
       - id: check-merge-conflict
       - id: check-yaml
+        exclude: ^conda-recipe/meta\.yaml$
       - id: check-toml
       - id: check-case-conflict
       - id: check-ast

conda-recipe/meta.yaml

@@ -0,0 +1,47 @@
+{% set name = "CodeEntropy" %}
+{% set version = "0.0.0" %}
+
+package:
+  name: {{ name }}
+  version: {{ version }}
+
+source:
+  path: ..
+
+build:
+  noarch: python
+  script: python -m pip install . -vv --no-deps
+  entry_points:
+    - CodeEntropy=CodeEntropy.cli:main
+
+requirements:
+  host:
+    - python >=3.11
+    - pip
+    - flit-core >=3.4,<4
+  run:
+    - python >=3.11
+    - numpy >=2.3,<3.0
+    - mdanalysis >=2.10,<3.0
+    - pandas >=3.0,<3.1
+    - psutil >=7.1,<8.0
+    - pyyaml >=6.0,<7.0
+    - python-json-logger >=4.0,<5.0
+    - rich >=14.2,<15.0
+    - art >=6.5,<7.0
+    - networkx >=3.6,<3.7
+    - matplotlib >=3.10,<3.11
+    - waterentropy >=2,<2.1
+    - requests >=2.32,<3.0
+
+test:
+  imports:
+    - CodeEntropy
+  commands:
+    - CodeEntropy --help
+
+about:
+  home: https://ccpbiosim.github.io/CodeEntropy/
+  license: MIT
+  license_file: LICENSE
+  summary: "Entropy analysis tools for macromolecular systems and MD simulation"