Merge pull request #332 from ludgerpaehler/master

PyProject-centric Build System with Setuptools

setup.cfg → .flake8

@@ -18,7 +18,3 @@ import-order-style = smarkets
 statistics = True
 count = True
 verbose = 1
-# format = [%(code)s] %(text)s @ %(path)s:%(row)d:%(col)d
-
-[codespell]
-ignore-words-list = pres,nd

.github/workflows/main.yml

@@ -11,7 +11,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v3
         with:
-          python-version: "3.8"
+          python-version: "3.9"
       - name: Linting
         run: |
           pip install pre-commit
@@ -23,7 +23,7 @@ jobs:
     strategy:
       max-parallel: 4
       matrix:
-        python-version: ["3.8", "3.9", "3.10"]
+        python-version: ["3.8", "3.10"]
 
     steps:
     - uses: actions/checkout@v3
@@ -33,13 +33,14 @@ jobs:
         python-version: ${{ matrix.python-version }}
     - name: Install dependencies
       run: |
-        pip install -r requirements-dev.txt
-        pip install sympy # needed for notebook 9, but not required for pysindy
+        pip install --upgrade pip
+        pip install .[dev,miosr,cvxpy]
     - name: Build the docs
       # Not exactly how RTD does it, but close.
       run: |
         sudo apt-get update -y
         sudo apt-get install pandoc
+        pip install .[docs]
         cd docs
         python -m sphinx -T -E -W -b html -d _build/doctrees . _build/html
         cd ..

.github/workflows/release.yml

@@ -14,11 +14,13 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v3
         with:
-          python-version: "3.8"
-      - name: Install dependencies
-        run: pip install wheel
+          python-version: "3.9"
+      - name: Install Build
+        run: |
+          python -m pip install --upgrade pip
+          pip install build
       - name: Build package
-        run: python setup.py sdist bdist_wheel
+        run: python -m build .
       - name: Upload package
         uses: pypa/gh-action-pypi-publish@v1.8.5
         with:

.gitignore

@@ -3,6 +3,7 @@ dist
 *.egg-info
 commit-msg
 todo
+poetry.lock
 
 # Environments
 .env

.pre-commit-config.yaml

@@ -18,7 +18,7 @@ repos:
   rev: 5.0.4
   hooks:
     - id: flake8
-      args: ["--config=setup.cfg"]
+      args: ["--config=.flake8"]
 -   repo: https://github.com/pre-commit/pygrep-hooks
     rev: v1.9.0
     hooks:
@@ -34,11 +34,12 @@ repos:
     hooks:
     - id: sphinx-lint
 -   repo: https://github.com/codespell-project/codespell
-    rev: v2.1.0
+    rev: v2.2.4
     hooks:
     -   id: codespell
         types_or: [python, rst, markdown]
-        args: ["-L hist"]
+        additional_dependencies: [tomli]
+        args: ["--toml", "pyproject.toml"]
 -   repo: https://github.com/pre-commit/pre-commit-hooks
     rev: v4.3.0
     hooks:

README.rst

@@ -121,23 +121,41 @@ Then, to install the package, run
 
   pip install .
 
-If you do not have pip you can instead use
+If you do not have root access, you should add the ``--user`` option to the above lines.
+
+Caveats
+^^^^^^^
+
+To run the unit tests, or example notebooks, you should install the dev-dependencies with:
 
 .. code-block:: bash
 
-  python setup.py install
+  pip install pysindy[dev]
 
-If you do not have root access, you should add the ``--user`` option to the above lines.
+or if you are installing from a local copy
 
-Caveats
-^^^^^^^
-If you would like to use the ``SINDy-PI`` optimizer, the ``Trapping SINDy`` optimizer (TrappingSR3), or the other SR3 optimizations with inequality constraints, you will also need to install the cvxpy package, e.g. with ``pip install cvxpy``.
+.. code-block:: bash
+
+  pip install .[dev]
+
+To build a local copy of the documentation, you should install the docs-dependencies with:
+
+.. code-block:: bash
+
+  pip install pysindy[docs]
+
+If you are looking to use convex optimization provided by `cvxpy <https://github.com/cvxpy/cvxpy>`__, then you have to install
 
-To run the unit tests, example notebooks, or build a local copy of the documentation, you should install the additional dependencies in ``requirements-dev.txt``
+.. code-block:: bash
+
+    pip install pysindy[cvxpy]
+
+to utilize Mixed-Integer Optimized Sparse Regression (MIOSR) via `GurobiPy <https://pypi.org/project/gurobipy/>`__, you
+require
 
 .. code-block:: bash
 
-  pip install -r requirements-dev.txt
+    pip install pysindy[miosr]
 
 
 Documentation
@@ -178,33 +196,51 @@ You can optimize your notebook for testing by checking ``__name__``.  When our t
 
 Contributing code
 ^^^^^^^^^^^^^^^^^
-We welcome contributions to PySINDy. To contribute a new feature please submit a pull request. To get started we recommend installing the packages in ``requirements-dev.txt`` via
+We welcome contributions to PySINDy. To contribute a new feature please submit a pull request. To get started we recommend installing an editable ``dev`` version from a local clone via
 
 .. code-block:: bash
 
-    pip install -r requirements-dev.txt
+    pip install -e .[dev]
 
 This will allow you to run unit tests and automatically format your code. To be accepted your code should conform to PEP8 and pass all unit tests. Code can be tested by invoking
 
 .. code-block:: bash
 
     pytest
 
-We recommend using ``pre-commit`` to format your code. Once you have staged changes to commit
+We recommend using ``pre-commit`` to format your code. The easiest approach is to install pre-commit via
+
+.. code-block:: bash
+
+    pre-commit install
+
+After which pre-commit will automatically check all future commits. Once you have staged changes to commit
 
 .. code-block:: bash
 
     git add path/to/changed/file.py
 
-you can run the following to automatically reformat your staged code
+Pre-commit will then automatically run all checks against your committed code. If you want to trigger this manually, you can run the following to automatically reformat your staged code
 
 .. code-block:: bash
 
     pre-commit
 
 Note that you will then need to re-stage any changes ``pre-commit`` made to your code.
 
-Building documentation requires [pandoc](https://pandoc.org/installing.html) as a separate install.  Once installed, run
+Building documentation requires the ``docs`` dependencies, which can be installed with either
+
+.. code-block:: bash
+
+    pip install pysindy[docs]
+
+or with
+
+.. code-block:: bash
+
+    pip install .[docs]
+
+for a local clone of the repository. Once installed, run
 
 .. code-block:: bash
 

examples/data/vonKarman_pod/neksuite.py

@@ -100,7 +100,7 @@ def readnek(fname):
     # compute total number of points per element
     npel = lr1[0] * lr1[1] * lr1[2]
 
-    # get number of pysical dimensions
+    # get number of physical dimensions
     ndim = 2 + (lr1[2] > 1)
 
     # get number of elements

pyproject.toml

@@ -1,23 +1,77 @@
 [build-system]
-requires = ["setuptools>=42", "wheel", "setuptools_scm[toml]>=3.4", "setuptools_scm_git_archive"]
-build-backend = "setuptools.build_meta:__legacy__"
+requires = ["setuptools", "setuptools-scm"]
+build-backend = "setuptools.build_meta"
 
-[tool.setuptools_scm]
-write_to = "pysindy/version.py"
+[project]
+name = "pysindy"
+description = "Sparse Identification of Nonlinear Dynamics"
+authors = [
+    {name="Brian de Silva", email="bdesilva@uw.edu"},
+    {name="Kathleen Champion", email="kpchamp@uw.edu"},
+    {name="Markus Quade", email="info@markusqua.de"},
+    {name="Alan Kaptanoglu", email="akaptano@uw.edu"}
+]
+license = {text = "MIT"}
+requires-python = ">=3.8"
+dynamic = ["version"]
+classifiers = [
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Development Status :: 5 - Production/Stable",
+    "Intended Audience :: Science/Research",
+    "License :: OSI Approved :: MIT License",
+    "Topic :: Scientific/Engineering :: Mathematics",
+]
+readme = "README.rst"
+dependencies = [
+    "scikit-learn>=0.23",
+    "derivative",
+]
+
+[project.optional-dependencies]
+dev = [
+    "matplotlib",
+    "seaborn",
+    "pytest>=6.2.4",
+    "black",
+    "build",
+    "pytest-cov",
+    "pytest-lazy-fixture",
+    "flake8-builtins-unleashed",
+    "jupyter",
+    "jupytext",
+    "pre-commit",
+    "hypothesis",
+    "jupyter-contrib-nbextensions"
+]
+docs = [
+    "pandoc",
+    "sphinx-rtd-theme",
+    "sphinx==5.3.0",
+    "sphinxcontrib-apidoc",
+    "nbsphinx"
+]
+miosr = [
+    "gurobipy>=9.5.1,<10.0"
+]
+cvxpy = [
+    "cvxpy",
+    "scs>=2.1, !=2.1.4"
+]
 
 [tool.black]
 line-length = 88
-extend-exclude = '''
-/(
+force-exclude = '''
     \.git
-  | \.mypy_cache
-  | \.venv
-  | .vscode
-  | version.py
-  | build
-  | dist
-  | env
-)/
+    \.mypy_cache
+    \.venv
+    .vscode
+    version.py
+    build
+    dist
+    env
 '''
 
 [tool.pytest.ini_options]
@@ -26,3 +80,12 @@ filterwarnings = [
   "ignore::UserWarning",]
 addopts = '-m "not slow"'
 markers = ["slow"]
+
+[tool.codespell]
+ignore-words-list = "pres,nd,hist"
+
+[tool.setuptools]
+packages = ["pysindy"]
+
+[tool.setuptools_scm]
+write_to = "pysindy/version.py"