Merge branch 'main' of github.com:marcelmbn/MindlessGen

README.md

@@ -1,12 +1,49 @@
 # MindLess Molecule GENerator
 
+![CI](https://github.com/marcelmbn/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>
+<a href="https://img.shields.io/badge/Python-3.10%20|%203.11%20|%203.12-blue.svg">
+  <img src="https://img.shields.io/badge/Python-3.10%20|%203.11|%203.12-blue.svg" alt="Python Versions"/>
+</a>
+
 ## Installation
 
-TBD.
+### Non-development purposes
+
+The project can be simply installed in an existing virtual environment (by, e.g., `conda` or `mamba` (see also [here](https://github.com/conda-forge/miniforge) and [here](https://conda.io/projects/conda/en/latest/user-guide/getting-started.html))) with
+```
+pip install .
+```
+
+A matching Python environment can be set up and activated via the following command using the tools above:
+```
+mamba create -n mindlessgen python=3.12
+mamba activate mindlessgen
+```
+
+### Development purposes
+
+For working on the code of `mindlessgen`, the following setup is recommended:
+```
+mamba create -n mindlessgen python=3.12
+mamba activate mindlessgen
+pip install -e '.[dev]'
+```
+Thereby, all necessary development tools (e.g., `ruff`, `mypy`, and `pre-commit`) are installed. 
+Before start to make changes in the code, activate the `pre-commit` hooks via:
+```
+pre-commit install
+```
 
 ## Usage
 
-TBD.
+`mindlessgen` can be executed after installation in the desired environment via:
+```
+mindlessgen -h
+```
+All relevent command-line options are displayed in the terminal.
 
 When using the program for academic purposes, please cite: