Add PEP517/518 pyproject.toml support

CHANGELOG.md

@@ -2,6 +2,7 @@
 
 ## Features
 
+- [#203](https://github.com/pybop-team/PyBOP/pull/203) - Adds support for modern Python packaging via a `pyproject.toml` file and configures the `pytest` test runner and `ruff` linter to use their configurations stored as declarative metadata.
 - [#123](https://github.com/pybop-team/PyBOP/issues/123) - Configures scheduled tests to run against the last three PyPI releases of PyBaMM via dynamic GitHub Actions matrix generation.
 - [#187](https://github.com/pybop-team/PyBOP/issues/187) - Adds M1 Github runner to `test_on_push` workflow, updt. self-hosted supported python versions in scheduled tests.
 - [#118](https://github.com/pybop-team/PyBOP/issues/118) - Adds example jupyter notebooks.

CONTRIBUTING.md

@@ -4,17 +4,19 @@ If you'd like to contribute to PyBOP, please have a look at the guidelines below
 
 ## Developer-Installation
 
-To install PyBOP for development purposes, which includes the testing and plotting dependencies, use the `[all]` flag as demonstrated below:
+To install PyBOP for development purposes, which includes the plotting dependencies, use the `[all]` and the `[dev]` flags as demonstrated below:
 
 For `zsh`:
 
 ```sh
-pip install -e '.[all]'
+pip install -e '.[all,dev]'
 ```
+
 For `bash`:
 ```sh
-pip install -e .[all]
+pip install -e .[all,dev]
 ```
+
 ## Pre-commit checks
 
 Before you commit any code, please perform the following checks using [Nox](https://nox.thea.codes/en/stable/index.html):
@@ -40,7 +42,7 @@ If you would like to skip the failing checks and push the code for further discu
 
 ## Workflow
 
-We use [GIT](https://en.wikipedia.org/wiki/Git) and [GitHub](https://en.wikipedia.org/wiki/GitHub) to coordinate our work. When making any kind of update, we try to follow the procedure below.
+We use [Git](https://en.wikipedia.org/wiki/Git) and [GitHub](https://en.wikipedia.org/wiki/GitHub) to coordinate our work. When making any kind of update, we try to follow the procedure below.
 
 ### A. Before you begin
 
@@ -105,8 +107,8 @@ On the other hand... We _do_ want to compare several tools, to generate document
 
 1. Core PyBOP: A minimal set, including things like NumPy, SciPy, etc. All infrastructure should run against this set of dependencies, as well as any numerical methods we implement ourselves.
 2. Extras: Other inference packages and their dependencies. Methods we don't want to implement ourselves, but do want to provide an interface to can have their dependencies added here.
-3. Documentation generating code: Everything you need to generate and work on the docs.
-4. Development code: Everything you need to do PyBOP development (so all of the above packages, plus ruff and other testing tools).
+3. Documentation generating code: Everything you need to generate and work on the docs. This is managed by the `[docs]` set of extras.
+4. Development code: Everything you need to do PyBOP development (so all of the above packages, plus ruff and other testing tools). This is managed by the `[dev]` set of extras.
 
 Only 'core pybop' is installed by default. The others have to be specified explicitly when running the installation command.
 
@@ -283,14 +285,14 @@ as above, and then use some of the profiling tools. In order of increasing detai
 
 ## Infrastructure
 
-### Setuptools
+### Installation via `pip`
 
-Installation of PyBOP _and dependencies_ is handled via [setuptools](http://setuptools.readthedocs.io/)
+Installation of PyBOP and its dependencies is handled via [`pip`](https://pip.pypa.io/) through the [setuptools](http://setuptools.readthedocs.io/) build-backend.
 
 Configuration files:
 
 ```
-setup.py
+pyproject.toml
 ```
 
 Note that this file must be kept in sync with the version number in [pybop/**init**.py](https://github.com/pybop-team/PyBOP/blob/develop/pybop/__init__.py).

docs/conf.py

@@ -8,7 +8,7 @@
 root_path = os.path.abspath(os.path.join(os.path.dirname(__file__), ".."))
 sys.path.insert(0, root_path)
 
-from pybop.version import __version__  # noqa: E402
+from pybop._version import __version__  # noqa: E402
 
 # -- Project information -----------------------------------------------------
 project = "PyBOP"

noxfile.py

@@ -13,19 +13,17 @@
 
 @nox.session
 def unit(session):
-    session.install("-e", ".[all]", silent=False)
+    session.install("-e", ".[all,dev]", silent=False)
     if PYBOP_SCHEDULED:
         session.run("pip", "install", f"pybamm=={PYBAMM_VERSION}", silent=False)
-    session.install("pytest", "pytest-mock", silent=False)
     session.run("pytest", "--unit")
 
 
 @nox.session
 def coverage(session):
-    session.install("-e", ".[all]", silent=False)
+    session.install("-e", ".[all,dev]", silent=False)
     if PYBOP_SCHEDULED:
         session.run("pip", "install", f"pybamm=={PYBAMM_VERSION}", silent=False)
-    session.install("pytest", "pytest-cov", "pytest-mock", silent=False)
     session.run(
         "pytest",
         "--unit",
@@ -38,10 +36,9 @@ def coverage(session):
 @nox.session
 def notebooks(session):
     """Run the examples tests for Jupyter notebooks."""
-    session.install("-e", ".[all]", silent=False)
+    session.install("-e", ".[all,dev]", silent=False)
     if PYBOP_SCHEDULED:
         session.run("pip", "install", f"pybamm=={PYBAMM_VERSION}", silent=False)
-    session.install("pytest", "nbmake", silent=False)
     session.run("pytest", "--nbmake", "--examples", "examples/", external=True)
 
 

pybop/__init__.py

@@ -12,7 +12,7 @@
 #
 # Version info
 #
-from pybop.version import __version__
+from pybop._version import __version__
 
 #
 # Constants

pybop/_version.py

@@ -0,0 +1,3 @@
+import importlib.metadata
+
+__version__ = importlib.metadata.version("pybop")

pyproject.toml

@@ -0,0 +1,69 @@
+[build-system]
+requires = ["setuptools>=64"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "pybop"
+version = "23.12"
+authors = [
+  {name = "The PyBOP Team"},
+]
+maintainers = [
+  {name = "The PyBOP Team"},
+]
+description = "Python Battery Optimisation and Parameterisation"
+readme = "README.md"
+license = { file = "LICENSE" }
+# https://pypi.org/classifiers/
+classifiers = []
+requires-python = ">=3.8, <3.12"
+dependencies = [
+  "pybamm>=23.5",
+  "numpy>=1.16",
+  "scipy>=1.3",
+  "pandas>=1.0",
+  "pints>=0.5",
+]
+
+[project.optional-dependencies]
+plot = ["plotly>=5.0"]
+docs = [
+    "pydata-sphinx-theme",
+    "sphinx>=6",
+    "sphinx-autobuild",
+    "sphinx-autoapi",
+    "sphinx_copybutton",
+    "sphinx_favicon",
+    "sphinx_design",
+    "myst-parser",
+]
+dev = [
+    "nox",
+    "nbmake",
+    "pre-commit",
+    "pytest>=6",
+    "pytest-cov",
+    "pytest-mock",
+    "pytest-xdist",
+    "ruff",
+    ]
+all = ["pybop[plot]"]
+
+[tool.setuptools.packages.find]
+include = ["pybop", "pybop.*"]
+
+[project.urls]
+Homepage = "https://github.com/pybop-team/PyBOP"
+
+[tool.pytest.ini_options]
+addopts = "--showlocals -v"
+
+[tool.ruff]
+extend-include = ["*.ipynb"]
+extend-exclude = ["__init__.py"]
+
+[tool.ruff.lint]
+ignore = ["E501","E741"]
+
+[tool.ruff.lint.per-file-ignores]
+"**.ipynb" = ["E402", "E703"]