QMflows

Construction and efficient execution of computational chemistry workflows.

5
mentions
3
contributors

Cite this software

What QMflows can do for you

  • Automation of quantum chemistry simulations for scientists
  • Input generation, molecular manipulation, tasks execution and data extraction for quantum chemistry simulations
  • Interoperable between different quantum chemistry software

This library tackles the construction and efficient execution of computational chemistry workflows. This allows researchers to use massively parallel compute environments in an easy manner and focus on interpretation of scientific data rather than on tedious job submission procedures and manual data processing.

Keywords
Programming languages
  • Python 54%
  • Jupyter Notebook 45%
License
</>Source code

Participating organisations

Natural Sciences & Engineering
Natural Sciences & Engineering
Netherlands eScience Center
Vrije Universiteit Amsterdam

Mentions

Contributors

Felipe Zapata
Felipe Zapata
Netherlands eScience Center
Lars Ridder
Lars Ridder
Netherlands eScience Center

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