Work

QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry

Year: 2019

Type: article

Abstract: We present the QMflows Python package for quantum chemistry workflow automatization. QMflows allows users to write complex workflows in terms of simple Python scripts. It supports the development of interoperable workflows involving multiple quantum chemistry codes and executes them efficiently on large scale parallel computers. This open source library provides standardized interfaces to a number of quantum chemistry packages and can be easily extended to accommodate additional codes. QMflows features are described and illustrated with a number of representative applications.

Source: Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b00384

Authors: Felipe Zapata, Lars Ridder, Johan Hidding, Christoph R. Jacob, Ivan Infante, Lucas Visscher

Institutions: Netherlands eScience Center, Vrije Universiteit Amsterdam, Technische Universität Braunschweig, Italian Institute of Technology

Language: English

Topic: Scientific Computing and Data Management

Subfield: Information Systems and Management

Field: Decision Sciences

Domain: Social Sciences

Open Access status: hybrid

Estimated APC paid: $5,000

Funder: Nederlandse Organisatie voor Wetenschappelijk Onderzoek