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The wrapper of AMS and Zacros drivers for SimPhoNy

Project description

ReaxPro wrappers:

This repository is a collection of wrappers used in the ReaxPro project. It holds wrappers for the Amsterdam Modeling Suite (AMS) and Zacros.

Authors

Index

Requirements

If you want to use this wrapper set, make sure you have 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):

(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:

(env) user@computer:~/reaxpro-wrappers$ pip install reaxpro-wrappers

... or when the code is cloned from source:

(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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