Preparation of initial release

README.md

@@ -1,5 +1,30 @@
 # FireSciPy
 
-[![FireSciPy Documentation](https://img.shields.io/badge/docs-online-brightgreen)](https://FireDynamics.github.io/FireSciPy/)
-
 Fundamental algorithms from the field of fire science and fire safety engineering, for computations with Python.
+
+Documentation is available here: [![FireSciPy Documentation](https://img.shields.io/badge/docs-online-brightgreen)](https://FireDynamics.github.io/FireSciPy/)
+
+Examples are available in Jupyter notebooks in the [FireSciPy repo on GitHub](https://github.com/FireDynamics/FireSciPy).
+
+
+
+## Meta Information
+
+Distributed under the CC-BY-4.0 license (Creative Commons Attribution 4.0 International Public License, https://creativecommons.org/licenses/by/4.0/). See ``LICENSE`` for more information.
+
+[https://github.com/FireDynamics/FireSciPy](https://github.com/FireDynamics/FireSciPy)
+
+
+## Contributing
+
+Contributions to this package are welcome!
+
+Please feel free to use the [discussions forum](https://github.com/FireDynamics/FireSciPy/discussions) or the [issue tracker](https://github.com/FireDynamics/FireSciPy/issues) to get in contact with us. From there, we can talk about your ideas and see how to implement them.
+
+Practical summary for contributions directly to the repo:
+
+1. Fork it (<https://github.com/FireDynamics/FireSciPy/fork>)
+2. Create your feature branch (`git checkout -b feature/fooBar`)
+3. Commit your changes (`git commit -am 'Add some fooBar'`)
+4. Push to the branch (`git push origin feature/fooBar`)
+5. Create a new Pull Request

docs/index.rst

@@ -1,13 +1,13 @@
 FireSciPy Documentation
 =======================
 
-Welcome to the documentation for FireSciPy — a Python package for fire science and fire safety engineering calculations.
+Welcome to the documentation for FireSciPy — a Python package for fire safety engineering and fire science calculations.
 
 
 Tutorials
 ---------
 
-This section provides hands-on examples of the various functions.
+This section provides hands-on examples of the various functions. There are also Jupyter notebooks available for download that contain these examples. Check out the `FireSciPy repo <https://github.com/FireDynamics/FireSciPy>`_ on GitHub.
 
 .. toctree::
    :maxdepth: 2
@@ -16,7 +16,7 @@ This section provides hands-on examples of the various functions.
    tutorials/index
 
 
-Documentation
+API Documentation
 -------------
 
 This section provides a reference for the internal data structure, key

docs/tutorials/pyrolysis/notebooks/FireSciPy_KAS_Demo.ipynb

@@ -24,10 +24,12 @@
     "import os\n",
     "import re\n",
     "import sys\n",
+    "import matplotlib\n",
     "\n",
     "import numpy as np\n",
+    "import scipy as sp\n",
     "import pandas as pd\n",
-    "import FireSciPy as fsp\n",
+    "import firescipy as fsp\n",
     "import matplotlib.pyplot as plt\n",
     "\n",
     "from importlib import reload  # Python 3.4+\n",
@@ -56,6 +58,38 @@
     "})\n"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "###########################################################################\n",
+    "## ! Use the 'requirements.txt' to create a virtual Python environment ! ##\n",
+    "###########################################################################\n",
+    "\n",
+    "# Package Versions\n",
+    "# ----------------\n",
+    "# Python version: 3.13.3 (tags/v3.13.3:6280bb5, Apr  8 2025, 14:47:33) [MSC v.1943 64 bit (AMD64)]\n",
+    "# Python path: F:\\PhD\\PythonPackage\\venv_Packaging\\Scripts\\python.exe\n",
+    "# Numpy version: 2.3.2\n",
+    "# SciPy version: 1.16.1\n",
+    "# Pandas version: 2.3.1\n",
+    "# Matplotlib version: 3.10.5\n",
+    "# FireSciPy version: 0.0.3\n",
+    "\n",
+    "\n",
+    "print('Package Versions')\n",
+    "print('----------------')\n",
+    "print('Python version: {}'.format(sys.version))\n",
+    "print('Python path: {}'.format(sys.executable))\n",
+    "print('Numpy version: {}'.format(np.__version__))\n",
+    "print('SciPy version: {}'.format(sp.__version__))\n",
+    "print('Pandas version: {}'.format(pd.__version__))\n",
+    "print('Matplotlib version: {}'.format(matplotlib.__version__))\n",
+    "print('FireSciPy version: {}'.format(fsp.__version__))\n"
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -1489,9 +1523,9 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3",
+   "display_name": "Python (venv_Packaging)",
    "language": "python",
-   "name": "python3"
+   "name": "venv_packaging"
   },
   "language_info": {
    "codemirror_mode": {
@@ -1503,7 +1537,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.9"
+   "version": "3.13.3"
   }
  },
  "nbformat": 4,

pyproject.toml

@@ -1,26 +1,38 @@
 [build-system]
-requires = ["setuptools>=64", "wheel"]
-build-backend = "setuptools.build_meta"
+requires = ["hatchling"]
+build-backend = "hatchling.build"
 
 [project]
 name = "firescipy"
-version = "0.1.0"
+version = "0.0.5"
 description = "FireSciPy: Fundamental algorithms from the field of fire science, for computations with Python."
 readme = "README.md"
+keywords = ["Fire Safety Engineering", "fire", "pyrolysis", "kinetics", "FDS"]
 requires-python = ">=3.9"
-license = { text = "CC-BY-4.0" } # adjust if you use another license
+license = { text = "CC-BY-4.0" }  # adjust if you use another license
+license-files = ["LICEN[CS]E*"]
 authors = [
   { name = "Tristan Hehnen", email = "you@example.com" },
   { name = "Lukas Arnold", email = "you@example.com" }
 ]
+classifiers = [
+  "Programming Language :: Python :: 3",
+  "Operating System :: OS Independent",
+  "Intended Audience :: Science/Research",
+  "Topic :: Scientific/Engineering"
+]
 dependencies = [
-    "numpy>=1.19.5",
-    "scipy>=1.5.4",
-    "pandas>=1.1.5",
-    "matplotlib>=3.3.4",
+    "numpy>=1.21",
+    "scipy>=1.7",
+    "pandas>=1.3",
+    "matplotlib>=3.4",
     # Add other runtime dependencies here
 ]
 
-[tool.setuptools.packages.find]
-where = ["src"]
-include = ["firescipy*"]
+[tool.hatch.build.targets.wheel]
+packages = ["src/firescipy"]
+
+[project.urls]
+Repository = "https://github.com/FireDynamics/FireSciPy"
+Documentation = "https://firedynamics.github.io/FireSciPy/"
+Issues = "https://github.com/FireDynamics/FireSciPy/issues"

src/firescipy/__init__.py

@@ -2,9 +2,18 @@
 from . import pyrolysis
 from . import constants
 from . import handcalculation
+from importlib.metadata import PackageNotFoundError, version
 
 
-__version__ = "0.1.0"
+# IMPORTANT: must match the name in pyproject.toml
+_PKG_NAME = "firescipy"
+
+# Get version for pyproject.toml as single source of truth
+try:
+    __version__ = version(_PKG_NAME)
+except PackageNotFoundError:
+    # Running from a source checkout without installation:
+    __version__ = "0.0.0"
 
 
 # from .utils import ensure_nested_dict, get_nested_value, series_to_numpy, linear_model, calculate_residuals, calculate_R_squared, calculate_RMSE