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

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

Research output: Contribution to JournalArticleAcademicpeer-review

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.

Original languageEnglish
Pages (from-to)3191-3197
Number of pages7
JournalJournal of chemical information and modeling
Volume59
Issue number7
DOIs
Publication statusPublished - 19 Jun 2019

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