---
myst:
  substitutions:
    aiida_engine_paper: '[*Workflows in AiiDA: Engineering a high-throughput, event-based
      engine for robust and modular computational workflows*](https://doi.org/10.1016/j.commatsci.2020.110086)'
    aiida_main_paper: '[*AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*](https://doi.org/10.1038/s41597-020-00638-4)'
    esg: "[Excellence Strategy of Germany\u2019s federal and state governments](https://www.dfg.de/en/research_funding/excellence_strategy/index.html)"
    phonopy: '[`phonopy`](https://github.com/phonopy/phonopy)'
    phonopy_documentation: '[`Phonopy` documentation](https://phonopy.github.io/phonopy/install.html)'
    phonopy_paper: '[*First principles phonon calculations in materials science*](http://dx.doi.org/10.1016/j.scriptamat.2015.07.021)'
    readme: '[`README.md` of the repository](https://github.com/aiida-phonopy/aiida-phonopy/blob/develop/README.md)'
    aiida_core_docs: '[`aiida-core`](https://aiida.readthedocs.io/projects/aiida-core/en/latest/intro/get_started.html) documentation'
    aiida_phonopy: '[`aiida-phonopy`](https://github.com/aiida-phonopy/aiida-phonopy)'
    aiida_quantumespresso: '[`aiida-quantumespresso`](https://github.com/aiidateam/aiida-quantumespresso)'
    mapex: '[MAPEX](https://www.uni-bremen.de/en/mapex)'
    ubremen_exc: '[U Bremen Excellence Chair](https://www.uni-bremen.de/u-bremen-excellence-chairs)'
---

```{toctree}
:hidden: true
:maxdepth: 2

installation/index
tutorials/index
howto/index
topics/index
reference/index
```

::::{grid}
:reverse:
:gutter: 2 3 3 3
:margin: 1 2 1 2

:::{grid-item}
:columns: 12 4 4 4

```{image} images/logo_aiida.svg
:width: 200px
:class: sd-m-auto
```
:::

:::{grid-item}
:columns: 12 8 8 8
:child-align: justify
:class: sd-fs-5

# AiiDA Phonopy

An AiiDA plugin package to integrate the {{ phonopy }} software.
Compute and store phonon related properties of materials with the popular open source {{ phonopy }} code
with automatic data provenance provided by AiiDA.

**{{ aiida_phonopy }} version:** {{ release }}

:::

::::

______________________________________________________________________


::::{grid} 1 2 2 2
:gutter: 3

:::{grid-item-card} {fa}`rocket;mr-1` Get started
:text-align: center
:shadow: md

Instructions to install, configure and setup the plugin package.

+++

```{button-ref} installation/index
:ref-type: doc
:click-parent:
:expand:
:color: primary
:outline:

To the installation guides
```
:::

:::{grid-item-card} {fa}`info-circle;mr-1` Tutorials
:text-align: center
:shadow: md

Easy examples to take the first steps with the plugin package.

+++

```{button-ref} tutorials/index
:ref-type: doc
:click-parent:
:expand:
:color: primary
:outline:

To the tutorials
```
:::

:::{grid-item-card} {fa}`question-circle;mr-1` How-to guides
:text-align: center
:shadow: md

Hands-on guides to achieve specific goals.

+++

```{button-ref} howto/index
:ref-type: doc
:click-parent:
:expand:
:color: primary
:outline:

To the how-to guides
```
:::

:::{grid-item-card} {fa}`bookmark;mr-1` Topic guides
:text-align: center
:shadow: md

Detailed background information on various concepts.

+++

```{button-ref} topics/index
:ref-type: doc
:click-parent:
:expand:
:color: primary
:outline:

To the topic guides
```
:::

:::{grid-item-card} {fa}`cogs;mr-1` Reference guides
:text-align: center
:shadow: md

Detailed reference guides on the application programming and command line interfaces.

+++

```{button-ref} reference/api/aiida_phonopy/index
:ref-type: doc
:click-parent:
:expand:
:color: primary
:outline:

To the reference guides
```
:::
::::

# How to cite

If you use this plugin for your research, please cite the following works:

> Atsushi Togo and Isao Tanaka, {{ phonopy_paper }}, Scripta Materialia **108**, 1-5 (2015)

> Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, and Giovanni Pizzi,
[*AiiDA 1.0, a scalable computational infrastructure for automated
reproducible workflows and data provenance*](https://doi.org/10.1038/s41597-020-00638-4),
Scientific Data **7**, 300 (2020)

> Martin Uhrin, Sebastiaan. P. Huber, Jusong Yu, Nicola Marzari, and Giovanni Pizzi,
{{ aiida_engine_paper }}),
 Computational Materials Science **187**, 110086 (2021)

# Acknowledgements

We acknowledge support from:

:::{list-table}
:widths: 60 40
:class: logo-table
:header-rows: 0

* - The {{ ubremen_exc }} program funded within the scope of the {{ esg }}.
  - ![ubremen](images/UBREMEN.png)
* - The {{ mapex }} Center for Materials and Processes.
  - ![mapex](images/MAPEX.jpg)

:::