# ReaxPro wrappers:
This repository is a collection of wrappers used in the [ReaxPro](https://www.reaxpro.eu/) project.
It holds wrappers for the [Amsterdam Modeling Suite](https://www.scm.com/amsterdam-modeling-suite/) (AMS) and [Zacros](https://zacros.org/).
## Authors
- [Pablo Lopez-Tarifa](mailto:p.lopez@esciencecenter.nl) (Main author). The Netherlands eScience Center.
- [Matthias Büschelberger](mailto:matthias.bueschelberger@iwm.fraunhofer.de) (Contributor). Fraunhofer Instituet for Mechanics of Materials (IWM)
- [Joana Francisco Morgado](mailto:joana.francisco.morgado@iwm.fraunhofer.de) (Contributor). Fraunhofer Institute for Mechanics of Materials (IWM)
## Index
- [Requirements](#requirements)
- [Wrapper generals](#wrapper-generals)
- [Installation](#installation)
- [Example](#example)
## Requirements
If you want to use this wrapper set, make sure you have installed:
- The [Simphony OSP-core](https://github.com/simphony/osp-core) version > 3.8.0.
- The [ReaxPro ontology](https://gitlab.cc-asp.fraunhofer.de/ontology/applications/reaxpro/reaxpro-framework).
- For AMS users, a licensed copy of [AMS](https://www.scm.com/amsterdam-modeling-suite/) installed.
- For Zacros users, both a licensed copy of [Zacros](https://zacros.org/software) code and [pyZacros](https://github.com/NLESC-JCER/pyZacros) library installed.
## Structure
A wrapper is a piece of code that slightly modifies the behavior of a function.
The ReaxPro wrappers are built around the running functions of the above-mentioned software. Their main task is to translate (map) the semantic script provided by the user to the terms that are understood by the engines.
For a given engine XXX, there is a folder reaxpro-wrappers/osp/wrappers/simXXX/simXXX_session.py containing the Simphony wrapper session that will trigger the job execution.
In the folder reaxpro-wrappers/osp/tools is placed all the tooling for the semantic to syntactic mapping.
## Installation
First of all, you will need to install OSP-core, plams, AdaptiveDesignProcedure and pyZacros (all except osp-core are not on PyPI yet unfortunately):
```shell
(env) user@computer:~/reaxpro-wrappers$ pip install osp-core https://github.com/SCM-NV/pyZacros/archive/refs/tags/v.1.2.zip https://github.com/mbracconi/adaptiveDesignProcedure/archive/refs/tags/v1.4.0.zip git+https://github.com/SCM-NV/PLAMS@7661960a9db53249a0b77935dacc8a7668c2489b
```
Then, finally install the wrapper. Simply type:
```shell
(env) user@computer:~/reaxpro-wrappers$ pip install reaxpro-wrappers
```
... or when the code is cloned from source:
```shell
(env) user@computer:~/reaxpro-wrappers$ pip install .
```
## License
This project is licensed under the LGPL-3.0/BSD 3-Clause license. See the LICENSE file for more information.
## Disclaimer
Copyright (c) 2014-2023, Netherlands eScience Center (NLeSC) and Fraunhofer-Gesellschaft zur Förderung der angewandten Forschung e.V. acting on behalf of its Fraunhofer IWM.
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