Conda Package Build Process (#154)

* conda environment creations as a substep
* python wheel is passed to the next job
* unused build files removed
* workflow renamed
* notes for the conda packages

.github/workflows/unittest.yml → .github/workflows/workflow.yml

@@ -37,7 +37,7 @@ jobs:
         with:
           token: ${{ secrets.CODECOV_TOKEN }}
           fail_ci_if_error: true
-  conda-build:
+  python-build:
     runs-on: ubuntu-latest
     defaults:
       run:
@@ -54,21 +54,50 @@ jobs:
               - conda-forge
               - mcvine
               - mantid
-      - name: install multiphonon
-        run: |
-              python -m pip install -e .
-      - name: building python wheel
+      - name: Build python wheel
         shell: bash -l {0}
         run: |
           python -m build --wheel --no-isolation
+          check-wheel-contents dist/multiphonon-*.whl
+      - name: Upload python wheel in the repo # the artifact is saved for building the conda package
+        uses: actions/upload-artifact@v4
+        with:
+          name: multiphonon_wheel
+          path: dist/multiphonon-*.whl
+  conda-build:
+    needs: python-build
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    steps:
+      - uses: actions/checkout@v4
+      - uses: mamba-org/setup-micromamba@v1
+        with:
+          environment-file: conda_environment.yml
+          cache-environment-key: ${{ runner.os }}-env-${{ hashFiles('**/conda_environment.yml') }}
+          cache-downloads-key: ${{ runner.os }}-downloads-${{ hashFiles('**/conda_environment.yml') }}
+          condarc: |
+            channels:
+              - conda-forge
+              - mantid
+              - mcvine
+      - name: Download python wheel from python-build
+        uses: actions/download-artifact@v4
+        with:
+          name: multiphonon_wheel
+          path: dist
+      - shell: bash -l {0}
+        run: |
+          # show files
+          ls -la
       - name: build conda package
         shell: bash -l {0}
         run: |
-          # set up environment
+          # enter conda
           cd conda.recipe
           echo "versioningit $(versioningit ../)"
           # build the package
-          CHANNELS="--channel mcvine --channel mantid --channel conda-forge"
           VERSION=$(versioningit ../) conda mambabuild --output-folder . .
           conda verify noarch/multiphonon*.tar.bz2
       - name: upload conda package to anaconda

.gitignore

@@ -26,9 +26,7 @@ share/python-wheels/
 .installed.cfg
 *.egg
 MANIFEST
-conda.recipe/
 src/multiphonon/_version.py
-!conda.recipe/meta.yaml
 
 # PyInstaller
 #  Usually these files are written by a python script from a template

README.md

@@ -28,6 +28,33 @@ This code converts a S(Q,E) INS spectrum to DOS.
 * Intermediate results are saved for further investigation
 * Handle inputs in nxs and nxspe files for sample and empty can measurements (requires Mantid)
 
+## Development Installation and Testing
+
+Create and activate conda environment for shiver development
+
+```bash
+conda env create
+# or
+mamba env create
+
+conda activate multiphonon
+```
+The environment.yml is used for building the code in editable mode and creating the python wheel
+
+Install multiphonon (in editable mode)
+
+```bash
+python -m pip install -e .
+
+```
+
+```bash
+pytest
+
+```
+
+The conda_environment.yml is only used to build the multiphonon as a conda package.
+
 ## Installation
 
 Installation is handled with conda. Please see [Installation instructions](https://sns-chops.github.io/multiphonon/installation.html) for details.

conda.recipe/meta.yaml

@@ -0,0 +1,54 @@
+# load information from pyproject.toml
+{% set pyproject = load_file_data('pyproject.toml') %}
+{% set project = pyproject.get('project', {}) %}
+{% set license = project.get('license').get('text') %}
+{% set description = project.get('description') %}
+{% set project_url = pyproject.get('project', {}).get('urls') %}
+{% set url = project_url.get('homepage') %}
+# this will get the version set by environment variable
+{% set version = environ.get('VERSION') %}
+{% set git_describe_number = environ.get('GIT_DESCRIBE_NUMBER', '0') | string %}
+
+package:
+  name: multiphonon
+  version: {{version}}
+
+channels:
+  - conda-forge
+
+source:
+  path: ..
+
+build:
+  noarch: python
+  number: {{ git_describe_number }}
+  string: py{{py}}
+  script: {{ PYTHON }} -m pip install . --no-deps --ignore-installed -vvv
+
+requirements:
+  host:
+    - python
+    - versioningit
+
+  build:
+    - setuptools
+    - versioningit
+
+  run:
+    - numpy
+    - histogram
+    - scipy
+    - matplotlib
+    - mantid
+
+  test:
+    imports:
+      - multiphonon
+
+
+about:
+  home: {{ url }}
+  license: {{ license }}
+  license_family: GPL
+  license_file: ../LICENSE
+  summary: {{ description }}

conda_environment.yml

@@ -0,0 +1,37 @@
+#Only for conda build with boa depedency
+#Only use for building a conda package: conda mambabuild
+name: multiphonon_conda_build_only
+channels:
+  - conda-forge
+  - mantid
+  - mcvine
+dependencies:
+  - anaconda-client
+  - boa
+  - check-wheel-contents
+  - conda-build
+  - conda-verify
+  - coverage
+  - mantid >= 6.4
+  - matplotlib
+  - libmamba
+  - libarchive
+  - pre-commit
+  - python >=3.8
+  - pytest
+  - pytest-cov
+  - python-build
+  - sphinx
+  - sphinx-rtd-theme
+  - numpydoc
+  - versioningit
+  - setuptools
+  - coveralls
+  - ipywidgets # used in one test
+  - pyre == 0.8.3
+  - histogram
+  - pip
+  - pip:
+    - numpy  #<2.0.0
+    - scipy
+    - ipywe == 0.1.3a1

environment.yml

@@ -1,24 +1,26 @@
+#default environment for installing python package
+#Note: Use this
 name: multiphonon
 channels:
   - conda-forge
   - mcvine
   - mantid
 dependencies:
-  - anaconda-client
-  - boa
+  #- anaconda-client
+  #- boa
   - check-wheel-contents
-  - conda-build
-  - conda-verify
+  #- conda-build
+  #- conda-verify
   - coverage
   - histogram == 0.3.9
-  - numpy == 1.20.3
-  - scipy == 1.9.0
+  - numpy >= 1.20.3,< 2.0
+  - scipy >= 1.9.0,< 1.14.0
   - python >=3.8
   - pyre == 0.8.3
   - mantid == 6.4
   - matplotlib
-  - libmamba
-  - libarchive
+  #- libmamba
+  #- libarchive
   - pre-commit
   - pytest
   - pytest-cov

pyproject.toml

@@ -18,8 +18,8 @@ requires = [
   "wheel",
   "toml",
   "versioningit",
-  "numpy == 1.20.3",
-  "scipy == 1.9.0"
+  "numpy >= 1.20.3, <2.0",
+  "scipy >= 1.9.0, < 1.14.0"
 ]
 build-backend = "setuptools.build_meta"