Add CI testing; pin dependency versions

.github/workflows/test.yml

@@ -0,0 +1,32 @@
+name: Tests
+
+on:
+  push:
+    branches: [ master ]
+  pull_request:
+    branches: [ master ]
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.10", "3.11"]
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install -e ".[dev]"
+
+    - name: Run tests
+      run: |
+        pytest

.gitignore

@@ -14,3 +14,4 @@ dist/
 venv*
 docs/.buildinfo
 docs/.doctrees
+_version.py

README.md

@@ -30,26 +30,22 @@ pip install rtdpy
 ## Issues/Requests/Contributions
 See [CONTRIBUTING.md](CONTRIBUTING.md)
 
-## Testing
-Tests are written using `pytest`. `numpy` and `scipy` must also be installed in the environment if using `pytest` directly. `tox` can also be used to test against Python versions 3.5, 3.6, and 3.7. See [pytest documentation](https://docs.pytest.org/en/latest/) for how to use and interpret pytest results.
-
+## Development and Testing
 It is recommended to use a virtual environment for developing/testing.
 
 ```bash
 git clone https://github.com/Merck/rtdpy.git  # or use your forked repo
 cd rtdpy
 python3 -m venv .venv
-source .venv/bin/activate
-pip install -e .  # will also install numpy and scipy dependencies
-pip install pytest tox
+source .venv/bin/activate  # On Windows: .venv\Scripts\activate
+pip install -e ".[dev]"  # install package with dev dependencies
 
-# run all tests
+# run all tests with coverage
 pytest
-
-# run tests and style check for Python versions 3.5, 3.6, and 3.7, if available.
-tox
 ```
 
+Tests are written using `pytest` and configuration is in `pyproject.toml`. See [pytest documentation](https://docs.pytest.org/en/latest/) for more details.
+
 Author: Matthew Flamm
 
 Email: <matthew.flamm@merck.com>

pyproject.toml

@@ -0,0 +1,106 @@
+[build-system]
+requires = ["setuptools>=64", "setuptools_scm>=8"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "rtdpy"
+dynamic = ["version"]
+description = "Python package for residence time distribution analysis"
+readme = "README.md"
+license = {text = "MIT"}
+authors = [
+    {name = "Matthew Flamm", email = "matthew.flamm@merck.com"}
+]
+requires-python = ">=3.10"
+dependencies = [
+    "numpy<1.24",
+    "scipy<1.14",
+]
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "License :: OSI Approved :: MIT License",
+    "Topic :: Scientific/Engineering",
+]
+
+[project.urls]
+Homepage = "https://merck.github.io/rtdpy"
+Repository = "https://github.com/Merck/rtdpy"
+Documentation = "https://merck.github.io/rtdpy"
+
+[tool.setuptools_scm]
+version_file = "rtdpy/_version.py"
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["rtdpy*"]
+
+[project.optional-dependencies]
+dev = [
+    "numpy==1.23.5",
+    "scipy==1.13.1",
+    "pytest>=7.0",
+    "pytest-cov>=4.0",
+    "ruff>=0.1.0",
+]
+docs = [
+    "sphinx",
+    "numpydoc>=1.0.0",
+    "matplotlib",
+    "ipython",
+]
+
+[tool.pytest.ini_options]
+testpaths = ["tests"]
+addopts = [
+    "--cov=rtdpy",
+    "--cov-report=term-missing",
+    "--cov-report=html",
+    "--strict-markers",
+]
+markers = []
+
+[tool.coverage.run]
+source = ["rtdpy"]
+omit = [
+    "*/tests/*",
+    "*/__init__.py",
+]
+
+[tool.coverage.report]
+exclude_lines = [
+    "pragma: no cover",
+    "def __repr__",
+    "raise AssertionError",
+    "raise NotImplementedError",
+    "if __name__ == .__main__.:",
+    "if TYPE_CHECKING:",
+]
+
+[tool.ruff]
+line-length = 89
+target-version = "py310"
+exclude = [
+    ".git",
+    ".venv",
+    "venv",
+    "__pycache__",
+    "build",
+    "dist",
+]
+
+[tool.ruff.lint]
+select = [
+    "E",  # pycodestyle errors
+    "W",  # pycodestyle warnings
+    "F",  # pyflakes
+    "I",  # isort
+    "B",  # flake8-bugbear
+    "C4", # flake8-comprehensions
+]
+ignore = []
+
+[tool.ruff.lint.per-file-ignores]
+"__init__.py" = ["F401"]  # Allow unused imports in __init__.py

rtdpy/__init__.py

@@ -9,4 +9,8 @@
 from .ad_hi_peclet import AD_hi_peclet
 from .convection import Convection
 from .rtd import RTDInputError, RTD
-from .version import __version__
+
+try:
+    from ._version import __version__
+except ImportError:
+    __version__ = "unknown"