QMflows

Construction and efficient execution of computational chemistry workflows.

50
mentions
3
contributors
Get started
1068 commits | Last commit 12 months ago

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

Reference papers

Mentions

Contributors

Related projects

Computational Chemistry Made Easy

Bringing concepts from distributed computing and bioinformatics to the field of computational...

Updated 18 months ago
Finished

Related software

Noodles

NO

Task-based parallel programming model in Python that offers the same intuitive interface when running complex workflows on your laptop or on large computer clusters.

Updated 27 months ago
4 9