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

[Image: see text] 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 the...

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Detalles Bibliográficos
Autores principales: Zapata, Felipe, Ridder, Lars, Hidding, Johan, Jacob, Christoph R., Infante, Ivan, Visscher, Lucas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6651270/
https://www.ncbi.nlm.nih.gov/pubmed/31260292
http://dx.doi.org/10.1021/acs.jcim.9b00384

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6651270/
https://www.ncbi.nlm.nih.gov/pubmed/31260292
http://dx.doi.org/10.1021/acs.jcim.9b00384

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