added conda workflow

- install and run tests using conda
- no deployment yet

.github/workflows/python-package.yml

@@ -59,3 +59,59 @@ jobs:
         python setup.py sdist
         python -m twine upload -u __token__ -p "$MDREFINE_PYPI" dist/MDRefine-*.tar.gz
 
+
+  conda:
+
+    strategy:
+      matrix:
+        os: [ubuntu-latest, macos-12, macos-14]
+
+    runs-on: ${{ matrix.os }}
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Install conda
+      run: |
+        curl -LO https://raw.githubusercontent.com/GiovanniBussi/conda-ci/master/conda-ci
+        source ./conda-ci install
+        source ./conda-ci install-conda-build
+    - name: Build
+      run: |
+        source activate base
+        python make_conda_recipe.py
+        export CPU_COUNT=2
+        conda-build -c conda-forge conda
+        rm -fr MDRefine # make sure this is not imported by mistake in tests
+    - name: Test 3.9
+      run: |
+        source activate base
+        conda create -n py39 -c conda-forge -c local python=3.9 MDRefine pytest
+        source activate py39
+        pytest -v
+    - name: Test 3.10
+      run: |
+        source activate base
+        conda create -n py310 -c conda-forge -c local python=3.10 MDRefine pytest
+        source activate py310
+        pytest -v
+    - name: Test 3.11
+      run: |
+        source activate base
+        conda create -n py311 -c conda-forge -c local python=3.11 MDRefine pytest
+        source activate py311
+        pytest -v
+    - name: Test 3.12
+      run: |
+        source activate base
+        conda create -n py312 -c conda-forge -c local python=3.12 MDRefine pytest
+        source activate py312
+        pytest -v
+    - name: Deploy conda
+      if: ${{ matrix.os == 'ubuntu-latest' && startsWith(github.ref, 'refs/tags/') }}
+      #env:
+      #  CONDA_UPLOAD_TOKEN: ${{ secrets.CONDA_UPLOAD_TOKEN }}
+      run: |
+        #TODO
+        #source activate base
+        #anaconda -t $CONDA_UPLOAD_TOKEN upload -u bussilab -l main $CONDA_PREFIX/conda-bld/*/py-bussilab*.tar.bz2 --force
+

conda/conda_build_config.yaml

@@ -0,0 +1,8 @@
+CONDA_BUILD_SYSROOT:
+  - /opt/MacOSX10.13.sdk   # [osx and x86_64]
+  - /opt/MacOSX11.0.sdk   # [osx and arm64]
+python:
+    - "3.12"
+    - "3.11"
+    - "3.10"
+    - "3.9"

conda/meta.yaml.in

@@ -0,0 +1,39 @@
+package:
+  name: mdrefine
+  version: __VERSION__
+
+source:
+  path: ..
+
+build:
+  number: 0
+  noarch: python
+  script: "{{ PYTHON }} -m pip install . --no-deps -vv"
+
+requirements:
+  host:
+    - python >=3.9
+    - pip
+  run:
+    __REQUIRED__
+    - python >=3.9
+
+test:
+  imports:
+    - MDRefine
+  #commands:
+  #  - bussilab check --import
+
+about:
+  home: https://github.com/bussilab/MDRefine
+  license: LGPL-2.1
+  license_family: GPL
+  summary: '__SUMMARY__'
+  description: |
+    __DESCRIPTION__
+  #doc_url: https://bussilab.github.io/doc-py-bussilab
+  #dev_url: https://github.com/bussilab/py-bussilab
+
+extra:
+  recipe-maintainers:
+    - GiovanniBussi

make_conda_recipe.py

@@ -0,0 +1,41 @@
+import ast
+import re
+from MDRefine import _required_
+from MDRefine import __version__
+
+def readme():
+    with open('README.md') as f:
+        return f.read()
+
+def description():
+    from MDRefine import __doc__ as doc
+    return doc.partition('\n')[0]
+
+with open('conda/meta.yaml.in') as f:
+    recipe=f.read()
+
+recipe=re.sub("__VERSION__",__version__,recipe)
+
+match=re.search("( *)(__REQUIRED__)",recipe)
+
+requirements=""
+
+for r in ast.literal_eval(str(_required_)):
+    requirements+=match.group(1)+"- " + r+"\n"
+
+recipe=re.sub("( *)(__REQUIRED__)\n",requirements,recipe)
+
+recipe=re.sub("__SUMMARY__",description(),recipe)
+
+match=re.search("( *)(__DESCRIPTION__)",recipe)
+
+description=""
+
+for r in readme().split("\n"):
+    description+=match.group(1)+r+"\n"
+
+recipe=re.sub("( *)(__DESCRIPTION__)",description,recipe)
+
+with open('conda/meta.yaml',"w") as f:
+    f.write(recipe)
+