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QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry
Felipe Zapata1,2, Lars Ridder2, Johan Hidding2
1Division of Theoretical Chemistry, Faculty of Science , Vrije Universiteit Amsterdam , de Boelelaan 1083 , 1081 HV Amsterdam , The Netherlands.
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.
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