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

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.

SUBMITTER: Zapata F

PROVIDER: S-EPMC6651270 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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

Zapata Felipe F Ridder Lars L Hidding Johan J Jacob Christoph R CR Infante Ivan I Visscher Lucas L

Journal of chemical information and modeling 20190701 7

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 f ...[more]

PMID: 31260292

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