SoftwareApplication
identifier: 10.5281/zenodo.1045522
name: QMflows
description: Construction and efficient execution of computational chemistry workflows.
description: * Automation of quantum chemistry simulations for scientists * Input generation, molecular manipulation, tasks execution and data extraction for quantum chemistry simulations * Interoperable between different quantum chemistry software This library tackles the construction and efficient execution of computational chemistry workflows. This allows researchers to use massively parallel compute environments in an easy manner and focus on interpretation of scientific data rather than on tedious job submission procedures and manual data processing.
code repository: https://github.com/SCM-NV/qmflows
author: 0000-0001-8286-677X
author: https://orcid.org/0000-0002-7550-1796
author: https://orcid.org/0000-0002-7635-9533
keywords: Workflow technologies
keywords: Multi-scale & multi model simulations
programming language: Jupyter Notebook
programming language: Python
programming language: Shell
license:
  creative work: creativeWork
    name: Apache-2.0
reference publication: acs.jcim.9b00384

0000-0001-8286-677X
type: Person
given name: Felipe
family name: Zapata
name: Felipe Zapata
affiliation: Organization
  name: Netherlands eScience Center

https://orcid.org/0000-0002-7550-1796
type: Person
given name: Johannes
family name: Hidding
name: Johannes Hidding
affiliation: Organization
  name: Netherlands eScience Center

https://orcid.org/0000-0002-7635-9533
type: Person
given name: Lars
family name: Ridder
name: Lars Ridder
affiliation: Organization
  name: Netherlands eScience Center

acs.jcim.9b00384
type: ScholarlyArticle
name: QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry
pagination: 3191-3197
url: https://doi.org/10.1021%2Facs.jcim.9b00384