Update README

MANIFEST.in

@@ -2,6 +2,4 @@ include kmos/*.dtd
 include kmos/fortran_src/*f90
 include kmos/kmc_editor.glade
 include kmos/fortran_src/assert.ppc
-include README.rst
-include INSTALL.rst
 include COPYING

README.md

@@ -0,0 +1,175 @@
+# kmos
+
+[![CI](https://github.com/mhoffman/kmos/actions/workflows/ci.yml/badge.svg)](https://github.com/mhoffman/kmos/actions/workflows/ci.yml)
+
+**kMC modeling on steroids**
+
+*A vigorous attempt to make lattice kinetic Monte Carlo modeling more accessible.*
+
+kmos is a tool for kinetic Monte Carlo (kMC) modeling focused on lattice models for surface science applications.
+
+Copyright (C) 2009-2025 Max J. Hoffmann <mjhoffmann@gmail.com>
+
+This program is free software; you can redistribute it and/or modify it under
+the terms of the GNU General Public License as published by the Free Software
+Foundation; either version 3 of the License, or (at your option) any later
+version.
+
+## Features
+
+- Lattice-based kinetic Monte Carlo simulations
+- Support for complex surface chemistry models
+- Written in Python with Fortran backend for performance
+- Integration with ASE (Atomic Simulation Environment)
+- Interactive GUI for model editing and visualization
+- High-performance kMC solver with multiple backends
+
+## Installation
+
+```bash
+pip install kmos
+```
+
+## Quickstart
+
+Create a minimal input file `mini_101.ini`:
+
+```ini
+[Meta]
+author = Your Name
+email = you@server.com
+model_dimension = 2
+model_name = fcc_100
+
+[Species empty]
+color = #FFFFFF
+
+[Species CO]
+representation = Atoms("CO", [[0, 0, 0], [0, 0, 1.17]])
+color = #FF0000
+
+[Lattice]
+cell_size = 3.5 3.5 10.0
+
+[Layer simple_cubic]
+site hollow = (0.5, 0.5, 0.5)
+color = #FFFFFF
+
+[Parameter k_CO_ads]
+value = 100
+adjustable = True
+min = 1
+max = 1e13
+scale = log
+
+[Parameter k_CO_des]
+value = 100
+adjustable = True
+min = 1
+max = 1e13
+scale = log
+
+[Process CO_ads]
+rate_constant = k_CO_ads
+conditions = empty@hollow
+actions = CO@hollow
+tof_count = {'adsorption':1}
+
+[Process CO_des]
+rate_constant = k_CO_des
+conditions = CO@hollow
+actions = empty@hollow
+tof_count = {'desorption':1}
+```
+
+Then run:
+```bash
+kmos export mini_101.ini
+cd mini_101_local_smart
+kmos benchmark
+```
+
+You should see output like:
+```
+Using the [local_smart] backend.
+1000000 steps took 1.51 seconds
+Or 6.62e+05 steps/s
+```
+
+Try running `kmos view` to watch the model run, or `kmos shell` to interact with it interactively. Explore more commands with `kmos help`.
+
+## Development
+
+```bash
+# Clone the repository
+git clone https://github.com/mhoffman/kmos.git
+cd kmos
+
+# Install dependencies with uv
+uv sync
+
+# Run tests
+uv run pytest tests/
+```
+
+## Requirements
+
+- Python >= 3.9
+- Tested on Python 3.9, 3.10, 3.11, 3.12, 3.13, and 3.14
+- Fortran compiler (gfortran recommended)
+- Meson build system (automatically installed with Python >= 3.12)
+
+## Publishing
+
+To publish a new version to PyPI:
+
+```bash
+# 1. Bump version
+uv run bump-my-version bump patch  # or minor, or major
+
+# 2. Build the package
+uv build
+
+# 3. Upload to PyPI (requires PyPI credentials)
+uv publish
+
+# Or upload to Test PyPI first
+uv publish --publish-url https://test.pypi.org/legacy/
+```
+
+After publishing, users can install with:
+```bash
+pip install kmos
+# or
+uv add kmos
+```
+
+## Documentation
+
+For tutorials, user guides, API reference, and troubleshooting:
+
+- [GitHub Pages](http://mhoffman.github.io/kmos/)
+- [ReadTheDocs](http://kmos.readthedocs.org/)
+- [TU Munich Documentation](https://www.th4.ch.tum.de/index.php?id=1321)
+- [Introduction to kMOS](https://github.com/jmlorenzi/intro2kmos)
+
+## Bugs, Issues, Questions
+
+This is research software for scientists by scientists. If you encounter bugs, have feature requests, or need help:
+
+- Open an [issue](https://github.com/mhoffman/kmos/issues/new)
+- Join the [mailing list](https://groups.google.com/forum/#!forum/kmos-users)
+
+## Acknowledgments
+
+This project builds upon several excellent open-source Python projects:
+
+- [Python](http://www.python.org)
+- [ASE (Atomic Simulation Environment)](https://wiki.fysik.dtu.dk/ase/)
+- [NumPy](https://numpy.org/)
+- [f2py](http://cens.ioc.ee/projects/f2py2e/)
+- [lxml](https://lxml.de/)
+
+## License
+
+GPL-3.0-or-later

pyproject.toml

@@ -8,7 +8,7 @@ version = "0.4.2"  # Managed by bump-my-version
 description = "kMC modeling on steroids"
 readme = "README.md"
 requires-python = ">=3.9"
-license = {text = "GPL-3.0-or-later"}
+license = "GPL-3.0-or-later"
 authors = [
     {name = "Max J. Hoffmann", email = "mjhoffmann@gmail.com"}
 ]
@@ -21,7 +21,6 @@ classifiers = [
     "Environment :: Console",
     "Intended Audience :: Science/Research",
     "Intended Audience :: Developers",
-    "License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)",
     "Natural Language :: English",
     "Operating System :: POSIX :: Linux",
     "Operating System :: Microsoft :: Windows",