Merge pull request #54 from neutrons/create-conda-packaging

Move to pyproject.toml

.github/workflows/package.yml

@@ -0,0 +1,47 @@
+name: conda packaging and deployment
+
+on:
+  workflow_dispatch:
+  push:
+    branches: [master]
+    tags: ['v*']
+
+jobs:
+  linux:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    steps:
+      - uses: actions/checkout@v3
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+          auto-update-conda: true
+          channels: conda-forge,defaults
+          mamba-version: "*"
+          environment-file: environment.yml
+          cache-environment-key: ${{ runner.os }}-env-${{ hashFiles('**/environment.yml') }}
+          cache-downloads-key: ${{ runner.os }}-downloads-${{ hashFiles('**/environment.yml') }}
+      - name: install additional dependencies
+        run: |
+          echo "installing additional dependencies from environment_development.yml"
+      - name: build conda package
+        run: |
+          # set up environment
+          cd conda.recipe
+          echo "versioningit $(versioningit ../)"
+          # build the package
+          VERSION=$(versioningit ../) conda mambabuild --output-folder . .
+          conda verify noarch/pystog*.tar.bz2
+      - name: upload conda package to anaconda
+        shell: bash -l {0}
+        if: startsWith(github.ref, 'refs/tags/v')
+        env:
+          ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
+          IS_RC: ${{ contains(github.ref, 'rc') }}
+        run: |
+          # label is main or rc depending on the tag-name
+          CONDA_LABEL="master"
+          if [ "${IS_RC}" = "true" ]; then CONDA_LABEL="rc"; fi
+          echo pushing ${{ github.ref }} with label $CONDA_LABEL
+          anaconda upload --label $CONDA_LABEL conda.recipe/noarch/pystog*.tar.bz2

.github/workflows/test.yml

@@ -0,0 +1,45 @@
+name: test
+
+on:
+  workflow_dispatch:
+  pull_request:
+  push:
+    branches: [master]
+    tags: ['v*']
+
+jobs:
+  linux:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    steps:
+      - uses: actions/checkout@v3
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+          auto-update-conda: true
+          channels: conda-forge,defaults
+          mamba-version: "*"
+          environment-file: environment.yml
+          cache-environment-key: ${{ runner.os }}-env-${{ hashFiles('**/environment.yml') }}
+          cache-downloads-key: ${{ runner.os }}-downloads-${{ hashFiles('**/environment.yml') }}
+      - name: install additional dependencies
+        run: |
+          echo "installing additional dependencies if cannot be installed from conda"
+      - name: run tests
+        run: |
+          echo "running tests"
+          python -m pytest --cov=src --cov-report=xml --cov-report=term-missing tests/
+      - name: upload coverage to codecov
+        uses: codecov/codecov-action@v4
+        with:
+          token: ${{ secrets.CODECOV_TOKEN }}
+      - name: build conda package
+        run: |
+          # test that the conda package builds
+          cd conda.recipe
+          echo "versioningit $(versioningit ../)"
+          # conda channels could have been defined in the conda-incubator, but you can copy/paste the lines
+          # below to build the conda package in your local machine
+          VERSION=$(versioningit ../) conda mambabuild --output-folder . .
+          conda verify noarch/pystog*.tar.bz2

conda.recipe/meta.yaml

@@ -1,24 +1,41 @@
-{% set data = load_setup_py_data() %}
+# 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 version_number = version.split('+')[0] %}
+{% set git_describe_number = environ.get('GIT_DESCRIBE_NUMBER', '0') | string %}
 
 package:
   name: pystog
-  version: "{{ data['version'] }}"
+  version: {{ version_number }}
 
 source:
   path: ..
 
 build:
   noarch: python
+  number: {{ git_describe_number }}
   string: py{{py}}
-  script: python setup.py install --single-version-externally-managed --record=record.txt
-  entry_points:
-    - pystog_cli = pystog.cli:pystog_cli
+  script: {{ PYTHON }} -m pip install . --no-deps --ignore-installed -vvv
+  #entry_points:
+  #  - pystog_cli = pystog.cli:pystog_cli
 
 requirements:
+  host:
+    - python
+    - versioningit
   build:
+    - setuptools
+    - versioningit
     - numpy
     - h5py
   run:
+    - python
     - numpy
     - h5py
 
@@ -28,9 +45,9 @@ test:
     - pystog.stog
 
 about:
-  home: https://github.com/neutrons/pystog
-  license: GPL (version 3)
-  license_family: GPL3
+  home: {{ url }}
+  license: {{ license }}
+  license_family: GPL
   license_file:
   summary: "Transforms reciprocal and real space total scattering functions"
 

environment.yml

@@ -0,0 +1,17 @@
+name: pystog
+channels:
+  - conda-forge
+dependencies:
+  - h5py
+  - numpy
+  - pytest
+  - pytest-cov
+  - versioningit
+  # packaging
+  - anaconda-client
+  - boa
+  - conda-build < 4
+  - conda-verify
+  - libmamba
+  - libarchive
+  - python-build

pyproject.toml

@@ -0,0 +1,66 @@
+[project]
+name = "pystog"
+description = "Total scattering function manipulator"
+dynamic = ["version"]
+requires-python = ">=3.6"
+dependencies = [
+  # list all runtime dependencies here
+]
+license = { text = "GPL3.0" }
+
+[project.urls]
+homepage = "https://github.com/neutrons/pystog/"  # if no homepage, use repo url
+
+[build-system]
+requires = [
+  "setuptools >= 40.6.0",
+  "wheel",
+  "toml",
+  "versioningit"
+]
+build-backend = "setuptools.build_meta"
+
+[tool.black]
+line-length = 119
+
+[tool.versioningit.vcs]
+method = "git"
+default-tag = "0.0.1"
+
+[tool.versioningit.next-version]
+method = "minor"
+
+[tool.versioningit.format]
+distance = "{next_version}.dev{distance}"
+dirty = "{version}+d{build_date:%Y%m%d}"
+distance-dirty = "{next_version}.dev{distance}+d{build_date:%Y%m%d%H%M}"
+
+[tool.versioningit.write]
+file = "src/pystog/_version.py"
+
+[tool.setuptools.packages.find]
+where = ["src"]
+exclude = ["fortran"]
+
+[tool.setuptools.package-data]
+"*" = ["*.yml","*.yaml","*.ini"]
+
+[project.scripts]
+pystog-cli = "pystog.cli:pystog_cli"
+
+[tool.pytest.ini_options]
+pythonpath = [
+  ".", "src", "scripts"
+]
+testpaths = ["tests"]
+python_files = ["test*.py"]
+norecursedirs = [".git", "tmp*", "_tmp*", "__pycache__", "*dataset*", "*data_set*"]
+markers = [
+    "mymarker: example markers goes here"
+]
+
+[tool.ruff]
+line-length = 120
+select = ["A", "ARG","ASYNC","BLE","C90", "E", "F", "I", "N", "UP032", "W"]
+
+# Add additional 3rd party tool configuration here as needed