Create more guidelines and update README.md links

CHANGELOG.md

@@ -0,0 +1,24 @@
+# Changelog
+All notable changes to this project will be documented in this file.
+
+The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
+and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
+
+## [0.4.0] - 2024-XX-YY
+### Breaking Changes
+- ...
+
+### Added
+- ...
+
+### Changed
+- ...
+
+### Removed
+- ...
+
+### Fixed
+- ...
+
+### Deprecations
+- ...

CONTRIBUTING.md

@@ -0,0 +1,87 @@
+# Contributing to MindlessGen
+
+**All contributions to MindlessGen are welcome!**
+
+... no matter if bug fixes, new features, or just typo corrections.
+
+To shorten the overall development and review process, this page contains are a
+few sections that can make your life easier.
+
+## General Workflow
+
+To implement your contributions in a local development environment,
+we recommend the following workflow:
+
+1. Clone a [fork](https://github.com/grimme-lab/MindlessGen/fork) of the repository to
+   your local machine.
+
+1. Create and activate a virtual python environment using one of the supported
+   python versions.
+
+1. Change into the root folder of the cloned repository and install an editable version
+   including all development dependencies:
+   ```console
+   pip install -e '.[dev]'
+   ```
+
+1. Run our tests to verify everything works as expected:
+   ```console
+   pytest -vv --optional
+   ```
+
+1. Install our [pre-commit](https://pre-commit.com/) hooks:
+   ```console
+   pre-commit install
+   ```
+
+1. Create a new branch for your contribution:
+   ```console
+   git checkout -b <your_branch_name>
+   ```
+
+1. **Implement your changes.**
+
+1. Optional but recommended to prevent complaints from our CI pipeline:
+   **Test your code.**
+
+   There are several test environments you can run via `tox`, each corresponding to a
+   [developer tool](#developer-tools) in a certain Python version.
+   You can retrieve all available environments via `tox list`.
+
+   If you want to challenge your machine, you can run all checks in all Python versions
+   in parallel via:
+   ```console
+   tox -p
+   ```
+
+   This can be considered the ultimate one-stop check to make sure your code is ready
+   for merge.
+
+1. Before setting up a pull request for your contribution, include all of the changes in the `CHANGELOG.md` [file](https://github.com/grimme-lab/MindlessGen/blob/main/CHANGELOG.md).
+
+1. Push the updated branch back to your fork:
+   ```console
+   git push origin
+   ```
+
+1. Open a pull request via Github's web page.
+
+## Developer Tools
+
+In order to maintain a high code quality, we use a variety of code developer tools.
+When following the above described workflow, [pre-commit](https://pre-commit.com/)
+will automatically trigger (most) necessary checks during your development process.
+In any case, these checks are also conducted in our CI pipeline, which must pass
+before your pull request is considered ready for review.
+If you have questions or problems, simply ask for advice.
+
+| Tool                                                                                            | Purpose                                   |
+|:------------------------------------------------------------------------------------------------|:------------------------------------------|
+| [ruff](https://docs.astral.sh/ruff/)                                                            | code linting and formatting               |
+| [mypy](https://mypy.readthedocs.io/)                                                            | static type checking                      |
+| [pytest](https://docs.pytest.org/)                                                              | testing                                   |
+| [tox](https://tox.wiki/)                                                                        | orchestrating all the above               |
+| [coverage](https://pypi.org/project/coverage/)                                                  | coverage check and reports                |
+
+
+*This code was thankfully taken over from the [BayBE](https://github.com/emdgroup/baybe) code base.

README.md

@@ -1,6 +1,6 @@
 # Mindless Molecule Generator
 
-![CI](https://github.com/marcelmbn/MindlessGen/actions/workflows/ci.yml/badge.svg)
+![CI](https://github.com/grimme-lab/MindlessGen/actions/workflows/ci.yml/badge.svg)
 <a href="http://www.apache.org/licenses/LICENSE-2.0">
   <img src="https://img.shields.io/badge/License-Apache%202.0-orange.svg" alt="Apache-2.0"/>
 </a>
@@ -10,7 +10,7 @@
 <img align="right" src="assets/C1H2N1O2Te2Er1Lu2_89bd3e.png" height="150" />
 
 `mindlessgen` is a Python-based program for semi-automated generation of "mindless" small molecules, as described [here](https://pubs.acs.org/doi/full/10.1021/ct800511q).
-The rule-based algorithm places atoms randomly within the coordinate space and applies several optimization, fragment detection, and sanity check steps. The program is mainly controlled via a [TOML](https://github.com/marcelmbn/MindlessGen/blob/main/mindlessgen.toml) configuration file, see below for details.
+The rule-based algorithm places atoms randomly within the coordinate space and applies several optimization, fragment detection, and sanity check steps. The program is mainly controlled via a [TOML](https://github.com/grimme-lab/MindlessGen/blob/main/mindlessgen.toml) configuration file, see below for details.
 
 ## Installation
 
@@ -47,6 +47,7 @@ Before pushing a commit to the repository, please run also the optional tests, w
 ```
 pytest -vv --optional
 ```
+For further information how to contribute to this project, please see also the [contribution guidelines](https://github.com/grimme-lab/MindlessGen/blob/main/CONTRIBUTING.md).
 
 ## Usage
 
@@ -57,7 +58,7 @@ pytest -vv --optional
 ```
 mindlessgen -h
 ```
-This command displays all relevant command line options in the terminal. In addition, all commands are accessible via the [TOML](https://github.com/marcelmbn/MindlessGen/blob/main/mindlessgen.toml) configuration file.
+This command displays all relevant command line options in the terminal. In addition, all commands are accessible via the [TOML](https://github.com/grimme-lab/MindlessGen/blob/main/mindlessgen.toml) configuration file.
 
 When using the program for academic purposes, please cite: