Revive and modernize buildsystem

.github/dependabot.yaml

@@ -0,0 +1,6 @@
+version: 2
+updates:
+  - package-ecosystem: 'github-actions'
+    directory: '/'
+    schedule:
+      interval: 'monthly'

.github/workflows/ci.yaml

@@ -33,13 +33,15 @@ jobs:
         with:
           submodules: recursive
       - name: Create conda environment
-        uses: mamba-org/provision-with-micromamba@main
+        uses: mamba-org/setup-micromamba@v2
         with:
-          cache-downloads: true
-          micromamba-version: 'latest'
+          micromamba-version: 'latest' # any version from https://github.com/mamba-org/micromamba-releases
           environment-file: ci/environment.yml
-          extra-specs: |
+          create-args: >-
             python=${{ matrix.python-version }}
+          post-cleanup: 'all'
+          cache-environment: true
+          cache-downloads: true
       - name: Install aerobulk-python
         run: |
           python -m pip install -e . --no-deps

.github/workflows/publish.yml

@@ -1,45 +1,42 @@
-name: Upload Python Package
-
+name: Build and Upload aerobulk-python to PyPI
 on:
+  push:
+    branches:
+      - "main"
+  pull_request:
+    branches:
+      - "*"
   release:
-    types: [created]
+    types:
+      - published
 
 jobs:
-  deploy:
-    if: github.repository == 'xgcm/aerobulk-python'
+  build-artifacts:
     runs-on: ubuntu-latest
+    if: github.repository == 'xgcm/aerobulk-python'
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
         with:
-          submodules: recursive
+          fetch-depth: 0
       - name: Set up Python
-        uses: actions/setup-python@v3
+        uses: actions/setup-python@v5
         with:
-          python-version: '3.11'
+          python-version: "3.11"
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install numpy setuptools setuptools-scm wheel twine
-      - name: Build tarball
-        run: python setup.py sdist
-      - name: Check dist
-        run: ls -la dist
-      - name: Check version
-        run: python setup.py --version
-      - name: Check built artifacts
+          python -m pip install --upgrade setuptools setuptools-scm build twine numpy
+      - name: Build only
+        if: github.event_name != 'release'
         run: |
-          python -m twine check dist/*
-          pwd
-          if [ -f dist/aerobulk-python-0.0.0.tar.gz ]; then
-            echo "❌ INVALID VERSION NUMBER"
-            exit 1
-          else
-            echo "✅ Looks good"
-          fi
-      - name: Publish a Package to PyPI
-        uses: pypa/gh-action-pypi-publish@v1.5.0
-        with:
-          user: __token__
-          password: ${{ secrets.PYPI_API_TOKEN }}
-          verbose: true
-          verify_metadata: true
+          python -m build
+          twine check dist/*
+      - name: Build and publish
+        if: github.event_name == 'release'
+        env:
+          TWINE_USERNAME: "__token__"
+          TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
+        run: |
+          python -m build
+          twine check dist/*
+          twine upload dist/*

pyproject.toml

@@ -0,0 +1,68 @@
+[build-system]
+requires = [
+    "setuptools >= 61.0",
+    "setuptools-scm[toml] >= 6.2",
+    "wheel",
+    "numpy >= 1.20.0"
+]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "aerobulk-python"
+description = "General Circulation Model Postprocessing with xarray"
+readme = "README.md"
+license = {text = "GPLv3"}
+authors = [
+    {name = "aerobulk-python Developers", email = "julius@ldeo.columbia.edu"}
+]
+classifiers = [
+    "Development Status :: 2 - Pre-Alpha",
+    "Intended Audience :: Science/Research",
+    "Topic :: Scientific/Engineering",
+    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+    "Operating System :: OS Independent",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+]
+requires-python = ">=3.8,<3.12"
+dependencies = [
+    "numpy",
+]
+dynamic = ["version"]
+
+[project.urls]
+Homepage = "https://github.com/xgcm/aerobulk-python"
+Repository = "https://github.com/xgcm/aerobulk-python"
+
+[tool.setuptools]
+package-dir = {"" = "source"}
+
+[tool.setuptools.packages.find]
+where = ["source"]
+
+[tool.setuptools_scm]
+write_to = "source/aerobulk/_version.py"
+write_to_template = '__version__ = "{version}"'
+tag_regex = '^(?P<prefix>v)?(?P<version>[^\+]+)(?P<suffix>.*)?$'
+
+# Tool configurations from setup.cfg
+[tool.flake8]
+exclude = ["**__init__.py", ".eggs", "doc"]
+ignore = [
+    # whitespace before ':' - doesn't work well with black
+    "E203",
+    "E402",
+    # line too long - let black worry about that
+    "E501",
+    # do not assign a lambda expression, use a def
+    "E731",
+    # line break before binary operator
+    "W503",
+    "E265",
+    "F811"
+]
+
+[tool.pytest.ini_options]
+testpaths = ["tests"]

setup.py

@@ -1,33 +1,15 @@
 import os
 
-# We need to import setuptools here in order for it to persist in sys.modules.
-# Its presence/absence is used in subclassing setup in numpy/distutils/core.py.
-# However, we need to run the distutils version of sdist, so import that first
-# so that it is in sys.modules
 import numpy.distutils.command.sdist  # noqa
 import setuptools  # noqa
 from numpy.distutils.core import Extension, setup
 from numpy.distutils.fcompiler import get_default_fcompiler
 
-# Trying this from the numpy setup.py
-
-
-here = os.path.dirname(__file__)
-with open(os.path.join(here, "README.md"), encoding="utf-8") as f:
-    long_description = f.read()
-
-install_requires = [
-    "numpy",
-]
-
 # figure out which compiler we're going to use
 compiler = get_default_fcompiler()
 # set some fortran compiler-dependent flags
 f90flags = []
 if compiler == "gnu95":
-    # f90flags.append('-fno-range-check')
-    # f90flags.append('-ffree-form')
-    # These are the flags I used in the manual version (might have some more here)
     f90flags.append("-fdefault-real-8")
     f90flags.append("-ffree-line-length-200")
 elif compiler == "intel" or compiler == "intelem":
@@ -37,84 +19,55 @@
 #  Suppress all compiler warnings (avoid huge CI log files)
 f90flags.append("-w")
 
-# for this API we will only expose a single extension?
+# Extension modules
 ext_modules = [
     Extension(
         name="mod_aerobulk_wrap_noskin",
         sources=[
-            "./source/fortran/aerobulk/src/mod_const.f90",
-            "./source/fortran/aerobulk/src/mod_phymbl.f90",
-            "./source/fortran/aerobulk/src/mod_skin_coare.f90",
-            "./source/fortran/aerobulk/src/mod_skin_ecmwf.f90",
-            "./source/fortran/aerobulk/src/mod_blk_andreas.f90",
-            "./source/fortran/aerobulk/src/mod_common_coare.f90",
-            "./source/fortran/aerobulk/src/mod_blk_coare3p0.f90",
-            "./source/fortran/aerobulk/src/mod_blk_coare3p6.f90",
-            "./source/fortran/aerobulk/src/mod_blk_ecmwf.f90",
-            "./source/fortran/aerobulk/src/mod_blk_ncar.f90",
-            "./source/fortran/aerobulk/src/mod_blk_neutral_10m.f90",
-            "./source/fortran/aerobulk/src/mod_aerobulk_compute.f90",
-            "./source/fortran/aerobulk/src/mod_aerobulk.f90",
-            "./source/fortran/mod_aerobulk_wrap_noskin.f90",
-            "./source/fortran/mod_aerobulk_wrap_noskin.pyf",
+            "source/fortran/aerobulk/src/mod_const.f90",
+            "source/fortran/aerobulk/src/mod_phymbl.f90",
+            "source/fortran/aerobulk/src/mod_skin_coare.f90",
+            "source/fortran/aerobulk/src/mod_skin_ecmwf.f90",
+            "source/fortran/aerobulk/src/mod_blk_andreas.f90",
+            "source/fortran/aerobulk/src/mod_common_coare.f90",
+            "source/fortran/aerobulk/src/mod_blk_coare3p0.f90",
+            "source/fortran/aerobulk/src/mod_blk_coare3p6.f90",
+            "source/fortran/aerobulk/src/mod_blk_ecmwf.f90",
+            "source/fortran/aerobulk/src/mod_blk_ncar.f90",
+            "source/fortran/aerobulk/src/mod_blk_neutral_10m.f90",
+            "source/fortran/aerobulk/src/mod_aerobulk_compute.f90",
+            "source/fortran/aerobulk/src/mod_aerobulk.f90",
+            "source/fortran/mod_aerobulk_wrap_noskin.f90",
+            "source/fortran/mod_aerobulk_wrap_noskin.pyf",
         ],
         extra_f90_compile_args=f90flags,
-        # f2py_options=['--quiet'],
     ),
     Extension(
         name="mod_aerobulk_wrap_skin",
         sources=[
-            "./source/fortran/aerobulk/src/mod_const.f90",
-            "./source/fortran/aerobulk/src/mod_phymbl.f90",
-            "./source/fortran/aerobulk/src/mod_skin_coare.f90",
-            "./source/fortran/aerobulk/src/mod_skin_ecmwf.f90",
-            "./source/fortran/aerobulk/src/mod_blk_andreas.f90",
-            "./source/fortran/aerobulk/src/mod_common_coare.f90",
-            "./source/fortran/aerobulk/src/mod_blk_coare3p0.f90",
-            "./source/fortran/aerobulk/src/mod_blk_coare3p6.f90",
-            "./source/fortran/aerobulk/src/mod_blk_ecmwf.f90",
-            "./source/fortran/aerobulk/src/mod_blk_ncar.f90",
-            "./source/fortran/aerobulk/src/mod_blk_neutral_10m.f90",
-            "./source/fortran/aerobulk/src/mod_aerobulk_compute.f90",
-            "./source/fortran/aerobulk/src/mod_aerobulk.f90",
-            "./source/fortran/mod_aerobulk_wrap_skin.f90",
-            "./source/fortran/mod_aerobulk_wrap_skin.pyf",
+            "source/fortran/aerobulk/src/mod_const.f90",
+            "source/fortran/aerobulk/src/mod_phymbl.f90",
+            "source/fortran/aerobulk/src/mod_skin_coare.f90",
+            "source/fortran/aerobulk/src/mod_skin_ecmwf.f90",
+            "source/fortran/aerobulk/src/mod_blk_andreas.f90",
+            "source/fortran/aerobulk/src/mod_common_coare.f90",
+            "source/fortran/aerobulk/src/mod_blk_coare3p0.f90",
+            "source/fortran/aerobulk/src/mod_blk_coare3p6.f90",
+            "source/fortran/aerobulk/src/mod_blk_ecmwf.f90",
+            "source/fortran/aerobulk/src/mod_blk_ncar.f90",
+            "source/fortran/aerobulk/src/mod_blk_neutral_10m.f90",
+            "source/fortran/aerobulk/src/mod_aerobulk_compute.f90",
+            "source/fortran/aerobulk/src/mod_aerobulk.f90",
+            "source/fortran/mod_aerobulk_wrap_skin.f90",
+            "source/fortran/mod_aerobulk_wrap_skin.pyf",
         ],
         extra_f90_compile_args=f90flags,
         f2py_options=["--quiet"],
     ),
 ]
 
+# Minimal setup call - most configuration is now in pyproject.toml
 setup(
-    name="aerobulk-python",
-    description="General Circulation Model Postprocessing with xarray",
-    url="https://github.com/xgcm/aerobulk-python",
-    author="aerobulk-python Developers",
-    author_email="julius@ldeo.columbia.edu",
-    license="GPLv3",
-    classifiers=[
-        "Development Status :: 2 - Pre-Alpha",
-        "Intended Audience :: Science/Research",
-        "Topic :: Scientific/Engineering",
-        "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
-        "Operating System :: OS Independent",
-        "Programming Language :: Python :: 3.8",
-        "Programming Language :: Python :: 3.9",
-        "Programming Language :: Python :: 3.10",
-        "Programming Language :: Python :: 3.11",
-    ],
-    install_requires=install_requires,
-    python_requires=">=3.8, <3.12",
-    # long_description=long_description,
-    # long_description_content_type="text/x-rst",
-    setup_requires="setuptools_scm",
-    use_scm_version={
-        "write_to": "source/aerobulk/_version.py",
-        "write_to_template": '__version__ = "{version}"',
-        "tag_regex": r"^(?P<prefix>v)?(?P<version>[^\+]+)(?P<suffix>.*)?$",
-    },
-    package_dir={"": "source"},
-    packages=["aerobulk"],
-    ext_package="aerobulk.aerobulk",
+    ext_package="aerobulk",
     ext_modules=ext_modules,
 )