Implementing TOML file for packaging

.gitignore

@@ -72,7 +72,7 @@ __pypackages__/
 .env
 .venv
 env/
-venv/
+venv*/
 ENV/
 env.bak/
 venv.bak/

CONTRIBUTING.md

@@ -74,7 +74,7 @@ If you are a part of the AeoLiS team and have write access to the aeolis-python
 3. Set up a development environment on your computer by installing the AeoLiS in development mode with the following command: (Consider using a virtual environment for this purpose.)
 
     ```bash
-    pip install -e .
+    pip install -e .[dev]
     ```
 
 4. Set up your code editor to follow [PEP 8](https://peps.python.org/pep-0008/) (remove trailing white space, no tabs, etc.). Check code with [flake8](https://flake8.pycqa.org/en/latest/).

MANIFEST.in

@@ -1,2 +1 @@
-include aeolis/VERSION
 include LICENSE.txt

README.md

@@ -20,7 +20,6 @@ effects, air humidity and roughness elements.
 **Requirements:**
 
 - Python 3.8 or higher 
-- Setuptools
 - pip 
 
 ### Installing from PyPI
@@ -35,12 +34,18 @@ pip install AeoLiS
 
 1. Clone the repository (AEOLIS_V2 branch) using git, or download the source code.
 
-2. Go to the `aeolis-python` directory and install using pip
+2. AeoLiS users may install the package with only the required dependencies. Go to `aeolis-python` directory and install using pip
    ```shell
    cd aeolis-python/
    pip install .
    ```
 
+3. AeoLiS developers may install the package including additional dependencies (test and documentation files). Go to `aeolis-python` directory and install as follows:
+   ```shell
+   cd aeolis-python/
+   pip install .[dev]
+   ```
+
 ### Running AeoLiS
 
 Example from command line:

RELEASE.md

@@ -3,16 +3,11 @@
 We publish the package on PyPI. Only administrators can create new releases, and releases are made using the **main** branch.
 
 ## 1. Prepare Release
- All of the Python
-packaging instructions are in the the following files:
-
-* `aoelis/VERSION`
-* `setup.cfg`
-* `setup.py`
+All packaging instructions are in the [pyproject.toml](pyproject.toml)
 
 A. Before generating a new release, make sure that all  relevant code changes have been merge to the **main** branch.
 
-B. Bump the version by updating the `aeolis/VERISON`. For consistency, you have to update the version on `CITATION.cff` and `README.md` (citation section).
+B. Bump the version by updating the `pyproject.toml`. For consistency, you also have to update the version on `CITATION.cff` and `README.md` (citation section).
 
 C. To test if the Python source package (`.tar.gz`) and the binary package (`.whl`) can be built without problem in the `dist/` directory, install `build` and build the package:
 
@@ -30,7 +25,7 @@ E. Make any relavant updates or changes to the package documentation. Then, push
 
 ## 2. Publish Release
 
-A. On GitHub, create a new release. Use `v.x.x.x` as tag and title for the new release. In the description of the release use the same text we used in `docs/whatsnew.rst`. Mind about the MarkDown formatting.
+A. On GitHub, create a new release. Use `v.x.x.x` as **tag** and **title** for the new release. In the description of the release use the same text we used in `docs/whatsnew.rst`. Mind about the MarkDown formatting.
 
-B. Then, publish the relaese. This will trigger the `Upload PyPI release` workflow which builds and uploads the package to PyPI. This will take some time to complete.
+B. Then, publish the relaese. This will trigger the `Upload PyPI release` CI workflow which builds and uploads the package to PyPI. This will take some time to complete.
 

pyproject.toml

@@ -0,0 +1,66 @@
+[build-system]
+requires = ["hatchling"]
+build-backend = "hatchling.build"
+[tool.hatch.build]
+exclude = [
+  "/docs", 
+  "/notebooks",
+  "/aeolis/tests",
+]
+
+[project]
+name = "AeoLiS"
+version = "2.1.1"
+authors = [
+  { name="Sierd de Vries", email="sierd.devries@tudelft.nl" },
+]
+maintainers = [
+  {name="Sierd de Vries", email="sierd.devries@tudelft.nl"},
+  {name="Bart van de Westen"},
+]
+description = "A process-based model for simulating supply-limited aeolian sediment transport"
+readme = "README.md"
+requires-python = ">=3.8, <4"
+license = {file = "LICENSE.txt"}
+keywords = ["aeolian sediment", "transport", "model", "deltares", "tudelft"]
+dependencies = [
+  "docopt==0.6.1",
+  "bmi-python",
+  "netCDF4",
+  "scipy",
+  "numpy<1.24,>=1.18",
+  "matplotlib",
+  "numba",
+]
+classifiers = [
+  "Development Status :: 5 - Production/Stable",
+  "Environment :: Console",
+  "Intended Audience :: Developers",
+  "Intended Audience :: Science/Research",
+  "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+  "Natural Language :: English",
+  "Operating System :: MacOS :: MacOS X",
+  "Operating System :: Microsoft :: Windows",
+  "Operating System :: POSIX",
+  "Operating System :: Unix",
+  "Programming Language :: Python :: 3.8",
+  "Programming Language :: Python :: 3.10",
+  "Topic :: Scientific/Engineering :: Physics",
+]
+
+[project.optional-dependencies]
+  dev = [ 
+    "pytest",
+    "pytest-cov",
+    "Sphinx",
+    "sphinx-rtd-theme",
+  ]
+
+[project.scripts]
+aeolis = "aeolis.console:aeolis"
+aeolis-wind = "aeolis.console:wind"
+
+[project.urls]
+Homepage = "https://github.com/openearth/aeolis-python"
+Documentation = "https://aeolis-python.readthedocs.io"
+"Bug Tracker" = "https://github.com/openearth/aeolis-python/issues"