SoftwareApplication
name: ReaxPro wrappers
description: This repository is a collection of wrappers used in the ReaxPro project. It holds wrappers for the Amsterdam Modeling Suite (AMS) and Zacros.
description: This is a bundle of middle-layer mapping functions to facilitate chemistry workflows for heterogeneous catalytic simulations. It links the syntactic chemistry engines with the semantic ontology EMMO.
code repository: https://github.com/simphony/reaxpro-wrappers
author: https://orcid.org/0000-0002-4136-1860
author: Person
  given name: Matthias
  family name: Büschelberger
  name: Matthias Büschelberger
  role name: Research Software Developer
  affiliation: Organization
    name: Fraunhofer Institute for Mechanics of Materials IWM
keywords: Chemistry
keywords: Multi-scale & multi model simulations
keywords: Multiscale modeling
programming language: Dockerfile
programming language: Python
programming language: Shell
license:
  creative work: creativeWork
    name: BSD-3-Clause
license:
  creative work: creativeWork
    name: LGPL-3.0-only

https://orcid.org/0000-0002-4136-1860
type: Person
given name: Pablo
family name: Lopez-Tarifa
name: Pablo Lopez-Tarifa
role name: Programme Manager
affiliation: Organization
  name: Netherlands eScience Center