Add pyproject.toml

.github/workflows/main.yml

@@ -14,6 +14,29 @@ on:
   workflow_dispatch:
 
 jobs:
+  format_check:
+    name: format check
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: Set up Python 3.8
+        uses: actions\setup-python@v2
+        with:
+          python-version: 3.8
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install black
+
+      - name: black check
+        run: |
+          python -m black --check .
+
   build_wheels:
     name: wheels on ${{ matrix.os }}
     runs-on: ${{ matrix.os }}
@@ -31,8 +54,7 @@ jobs:
         uses: joerick/[email protected]
         env:
           CIBW_BUILD: cp36-* cp37-* cp38-* cp39-*
-          CIBW_BEFORE_BUILD: pip install numpy==1.19.* cython==0.29.* setuptools
-          CIBW_TEST_REQUIRES: pytest
+          CIBW_TEST_EXTRAS: test
           CIBW_TEST_COMMAND: pytest -v {project}/tests
         with:
           output-dir: dist
@@ -61,17 +83,12 @@ jobs:
           python-version: ${{ matrix.python-version }}
 
       - name: Install dependencies
+        env:
+          GSTOOLS_BUILD_PARALLEL: 1
         run: |
           python -m pip install --upgrade pip
-          pip install -r requirements_setup.txt
-          pip install -r requirements.txt
-          pip install -r requirements_test.txt
-          pip install coveralls>=3.0.0
-
-      - name: Build sdist
-        run: |
-          python setup.py sdist -d dist
-          python setup.py --openmp build_ext --inplace
+          pip install build coveralls>=3.0.0
+          pip install --editable .[test]
 
       - name: Run tests
         env:
@@ -80,6 +97,11 @@ jobs:
           python -m pytest --cov gstools --cov-report term-missing -v tests/
           python -m coveralls --service=github
 
+      - name: Build sdist
+        run: |
+          # PEP 517 package builder from pypa
+          python -m build --sdist --outdir dist .
+
       - uses: actions/upload-artifact@v2
         if: matrix.os == 'ubuntu-latest' && matrix.python-version == '3.9'
         with:

.readthedocs.yml

@@ -0,0 +1,14 @@
+version: 2
+
+sphinx:
+  configuration: docs/source/conf.py
+
+formats: all
+
+python:
+  version: 3.7
+  install:
+    - method: pip
+      path: .
+      extra_requirements:
+        - doc

MANIFEST.in

@@ -1,9 +1,8 @@
-include README.md
-include MANIFEST.in
-include setup.py
-include setup.cfg
-recursive-include gstools *.py *.pyx *.c
-recursive-include tests *.py
-recursive-include docs/source *
-include docs/Makefile docs/requirements.txt
-include LICENSE
+prune *
+graft tests
+graft docs
+recursive-include gstools *.py *.pyx
+recursive-exclude gstools *.c *.cpp
+include LICENSE pyproject.toml setup.py setup.cfg
+include *.md
+global-exclude __pycache__ *.py[cod] .*

docs/source/index.rst

@@ -61,24 +61,24 @@ To get the latest development version you can install it directly from GitHub:
 
 If something went wrong during installation, try the :code:`-I` `flag from pip <https://pip-python3.readthedocs.io/en/latest/reference/pip_install.html?highlight=i#cmdoption-i>`_.
 
-To enable the OpenMP support, you have to provide a C compiler, Cython and OpenMP.
-To get all other dependencies, it is recommended to first install gstools once
-in the standard way just decribed.
-Simply use the following commands:
+To enable the OpenMP support, you have to provide a C compiler and OpenMP.
+Parallel support is controlled by an environment variable ``GSTOOLS_BUILD_PARALLEL``,
+that can be ``0`` or ``1`` (interpreted as ``0`` if not present).
+GSTools then needs to be installed from source:
 
 .. code-block:: none
 
-    pip install gstools
-    pip install -I --no-deps --global-option="--openmp" gstools
+    export GSTOOLS_BUILD_PARALLEL=1
+    pip install --no-binary=gstools gstools
+
+Note, that the ``--no-binary=gstools`` option forces pip to not use a wheel for GSTools.
 
-Or for the development version:
+For the development version, you can do almost the same:
 
 .. code-block:: none
 
+    export GSTOOLS_BUILD_PARALLEL=1
     pip install git+git://github.com/GeoStat-Framework/GSTools.git@develop
-    pip install -I --no-deps --global-option="--openmp" git+git://github.com/GeoStat-Framework/GSTools.git@develop
-
-The flags :code:`-I --no-deps` force pip to reinstall gstools but not the dependencies.
 
 
 Citation

examples/08_geo_coordinates/01_dwd_krige.py

@@ -44,14 +44,14 @@ def get_dwd_temperature(date="2020-06-09 12:00:00"):
     sites = obs.DWDObservationStations(
         parameter_set=obs.DWDObservationParameterSet.TEMPERATURE_AIR,
         period=obs.DWDObservationPeriod.RECENT,
-        **settings
+        **settings,
     )
     ids, lat, lon = sites.all().loc[:, ["STATION_ID", "LAT", "LON"]].values.T
     observations = obs.DWDObservationData(
         station_ids=ids,
         parameters=obs.DWDObservationParameter.HOURLY.TEMPERATURE_AIR_200,
         periods=obs.DWDObservationPeriod.RECENT,
-        **settings
+        **settings,
     )
     temp = observations.all().VALUE.values
     sel = np.isfinite(temp)

pyproject.toml

@@ -0,0 +1,40 @@
+[build-system]
+requires = [
+    "setuptools>=42",
+    "wheel",
+    "setuptools_scm[toml]>=3.5",
+    "numpy>=1.14.5,<2.0",
+    "Cython>=0.28.3,<3.0",
+]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools_scm]
+write_to = "gstools/_version.py"
+write_to_template = "__version__ = '{version}'"
+local_scheme = "no-local-version"
+fallback_version = "0.0.0.dev0"
+
+[tool.coverage.run]
+source = ["gstools"]
+omit = [
+    "*docs*",
+    "*examples*",
+    "*tests*",
+    "*/gstools/covmodel/plot.py",
+    "*/gstools/field/plot.py",
+]
+
+[tool.coverage.report]
+exclude_lines = [
+    "pragma: no cover",
+    "def __repr__",
+    "def __str__",
+]
+
+[tool.black]
+line-length = 79
+target-version = [
+    "py36",
+    "py37",
+    "py38",
+]

setup.cfg

@@ -1,3 +1,72 @@
 [metadata]
-description-file = README.md
+name = gstools
+description = GSTools: A geostatistical toolbox.
+long_description = file: README.md
+long_description_content_type = text/markdown
+url = https://github.com/GeoStat-Framework/GSTools
+author = Sebastian Müller, Lennart Schüler
+author_email = [email protected]
+maintainer = Sebastian Müller, Lennart Schüler
+maintainer_email = [email protected]
+license = LGPL-3.0
 license_file = LICENSE
+platforms = any
+classifiers =
+    Development Status :: 5 - Production/Stable
+    Intended Audience :: Developers
+    Intended Audience :: End Users/Desktop
+    Intended Audience :: Science/Research
+    License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
+    Natural Language :: English
+    Operating System :: Unix
+    Programming Language :: Python
+    Programming Language :: Python :: 3
+    Programming Language :: Python :: 3 :: Only
+    Programming Language :: Python :: 3.6
+    Programming Language :: Python :: 3.7
+    Programming Language :: Python :: 3.8
+    Programming Language :: Python :: 3.9
+    Topic :: Scientific/Engineering
+    Topic :: Utilities
+project_urls =
+    Documentation = https://gstools.readthedocs.io
+    Source = https://github.com/GeoStat-Framework/GSTools
+    Tracker = https://github.com/GeoStat-Framework/GSTools/issues
+    Changelog = https://github.com/GeoStat-Framework/GSTools/blob/develop/CHANGELOG.md
+    Conda-Forge = https://anaconda.org/conda-forge/gstools
+
+[options]
+packages = find:
+install_requires =
+    emcee>=3.0.0,<4
+    hankel>=1.0.2,<2
+    meshio>=4.0.3,<5.0
+    numpy>=1.14.5,<2
+    pyevtk>=1.1.1,<2
+    scipy>=1.1.0,<2
+python_requires = >=3.6
+zip_safe = False
+
+[options.packages.find]
+exclude =
+    tests*
+    docs*
+
+[options.extras_require]
+doc =
+    m2r2
+    matplotlib>=3
+    meshzoo
+    numpydoc>=1.1
+    pykrige>=1.5
+    pyvista
+    sphinx>=3
+    sphinx-gallery>=0.8
+    sphinx-rtd-theme>=0.5
+plotting =
+    matplotlib
+    pyvista
+test =
+    coverage[toml]>=5.2.1
+    pytest>=6.0
+    pytest-cov>=2.11.0