Transition to pyproject.toml

.github/workflows/ci.yml

@@ -32,41 +32,34 @@ jobs:
       if: startsWith(runner.os, 'Linux')
       with:
         path: ~/.cache/pip
-        key: ${{ runner.os }}-pip-${{ hashFiles('**/*requirements.txt') }}
+        key: ${{ runner.os }}-pip-${{ hashFiles('pyproject.toml') }}
 
     - uses: actions/cache@v2
       if: startsWith(runner.os, 'macOS')
       with:
         path: ~/Library/Caches/pip
-        key: ${{ runner.os }}-pip-${{ hashFiles('**/*requirements.txt') }}
+        key: ${{ runner.os }}-pip-${{ hashFiles('pyproject.toml') }}
 
     - uses: actions/cache@v2
       if: startsWith(runner.os, 'Windows')
       with:
         path: ~\AppData\Local\pip\Cache
-        key: ${{ runner.os }}-py${{ matrix.python-version }}-pip-${{ hashFiles('**/*requirements.txt') }}
+        key: ${{ runner.os }}-py${{ matrix.python-version }}-pip-${{ hashFiles('pyproject.toml') }}
 
     - name: Install dependencies
       run: |
         python -m pip install --upgrade pip
-        pip install numpy wheel
-        pip install -r requirements.txt
-        pip install -r dev-requirements.txt
+        pip install build
+        pip install .[development]
 
     # Note the use of the -Wa flag to show DeprecationWarnings
-    - name: Unit tests
+    - name: Unit tests and doctests
       run: |
-        python setup.py install
-        cd ~
-        python -Wa -m pytest --pyargs iris
+        python -Wa -m pytest
     
     - name: Build documentation
-      run: |
-        python setup.py build_sphinx
-    
-    - name: Doctests
-      run: |
-        python -m sphinx -b doctest docs build
+      run:
+        sphinx-build -M html docs build/docs
 
 
   release:
@@ -86,8 +79,8 @@ jobs:
 
     - name: Install dependencies
       run: |
-        pip install -r requirements.txt
-        pip install -r dev-requirements.txt
+        pip install build
+        pip install .[development]
 
     - name: Create release description
       run: |
@@ -96,7 +89,7 @@ jobs:
 
     - name: Create source distribution
       run: |
-        python setup.py sdist
+        python -m build
 
     - name: Create release
       uses: softprops/action-gh-release@v2

.readthedocs.yml

@@ -14,5 +14,7 @@ build:
 
 python:
   install:
-    - requirements: requirements.txt
-    - requirements: dev-requirements.txt
+    - method: pip
+      path: .
+      extra_requirements:
+        - development

MANIFEST.in

@@ -1,8 +1,6 @@
 include README.md
 include CHANGELOG.rst
 include LICENSE.txt 
-include requirements.txt 
-include dev-requirements.txt
 include iris_screen.png
 
 recursive-exclude docs *

pyproject.toml

@@ -1,7 +1,88 @@
+[build-system]
+requires = ["build", "setuptools>=61.0"]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools]
+packages = ["iris"]
+
+[tool.setuptools.dynamic]
+version = {attr = "iris.__version__"}
+
+[project]
+name = "iris-ued"
+dynamic = ["version"]
+authors = [
+  { name="Laurent P. René de Cotret", email="[email protected]" },
+]
+maintainers = [
+  { name="Laurent P. René de Cotret", email="[email protected]" },
+]
+description = "Ultrafast electron diffraction data exploration"
+readme = "README.md"
+license = {file = "LICENSE"}
+requires-python = ">=3.7, <4"
+dependencies = [
+    "numpy >= 1.22,< 3",
+    "scipy >= 1.0.0",
+    "h5py >= 2.10.0, < 4",
+    "PyQt5 >=5.15, <6",
+    "crystals >= 1.3.0, < 2",
+    "scikit-ued >= 2.1.4, < 3",
+    "qdarkstyle >= 2.8, < 3",
+    "pyqtgraph >= 0.11",
+    "npstreams >= 1.6.5, < 2",
+    "packaging >= 20",
+]
+keywords=["crystallography", "material science", "structural biology"]
+classifiers = [
+    "Development Status :: 5 - Production/Stable",
+    "Intended Audience :: Science/Research",
+    "Topic :: Scientific/Engineering",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Scientific/Engineering :: Visualization",
+    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+    "Natural Language :: English",
+    "Operating System :: OS Independent",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: Implementation :: CPython",
+]
+
+[project.optional-dependencies]
+development = [
+    "Sphinx >= 3",
+    "sphinx_rtd_theme >= 0.4",
+    "pytest >= 6",
+    "black",
+    "isort",
+]
+
+[project.urls]
+Documentation = "https://iris-ued.readthedocs.io/"
+Repository = "https://github.com/LaurentRDC/iris-ued"
+"Bug Tracker" = "https://github.com/LaurentRDC/iris-ued/issues"
+
+[project.scripts]
+iris-cli = "iris.__main__:main"
+
 [tool.black]
 line-length = 120
 include = '\.pyi?$'
 
 [tool.isort]
 profile = "black"
 src_paths = ["iris/**/*.py"]
+
+[tool.pytest.ini_options]
+minversion = "6.0"
+log_cli_level = "INFO"
+# Very cool ability for pytest to also run doctests on package contents with `-doctest-modules`
+addopts = [
+    "--doctest-modules", 
+    "--ignore=iris/tests/broken_plugin.py",
+]
+testpaths = ["iris/tests"]