Cargando…
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...
| Autores principales: | , , , , , |
|---|---|
| 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 |