Tutorials
==========

*`autoplex` tutorials written by [autoplex](https://github.com/autoatml/autoplex) developers.*

The user is advised to have a general familiarity with the following software packages and tools:
 * VASP
 * the machine-learned interatomic potential (MLIP) framework that is aimed to be used
 * the [Materials Project](https://next-gen.materialsproject.org/) framework
 * atomate2
 * ase
 * basic Python knowledge

The tutorials are aimed to demonstrate the usage of `autoplex` to generate MLIPs and benchmark it to DFT results.
By the end of these tutorials, you should be able to:

* use `autoplex` out of the box with default settings
* customize the workflow settings
* use any of the submodule workflows to build your own workflows

## Tutorial table of content

```{toctree}
:maxdepth: 2
installation/installation
```

```{toctree}
:maxdepth: 3
rss/index
```

```{toctree}
:maxdepth: 3
phonon/index
```

```{toctree}
:maxdepth: 3
nmr/index
```

```{toctree}
:maxdepth: 3
executable/index
```

## Contributors and Their Contributions

- **[Christina Ertural](mailto:christina.ertural@bam.de)**  
  - Initial setup documentation
  - Phonon flows:
    - Flows documentation
    - Data generation guide
    - Fitting documentation
    - Benchmarking documentation
  - Contributed to installation guide (with Aakash Naik)
  - Contributed to jobflow-remote and MongoDB setup (with Aakash Naik)

- **[Aakash Naik](mailto:aakash.naik@bam.de)**  
  - Contributed to installation guide (with Christina Ertural)
  - Jobflow-remote and MongoDB setup documentation (with Christina Ertural)

- **[Yuanbin Liu](mailto:yuanbin.liu@chem.ox.ac.uk)**  
  - RSS documentation

- **[Janine George](mailto:janine.george@bam.de)**  
  - Phonon flows documentation (with Christina Ertural)