QMflows

Construction and efficient execution of computational chemistry workflows.

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1540 commits | Last update: May 06, 2021

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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.

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Tags
  • Multi-scale & multi model simulations
  • Workflow technologies
Programming Language
  • Python
License
  • Apache-2.0
Source code

Participating organizations

Contributors

  • Felipe Zapata
    Netherlands eScience Center
  • Lars Ridder
    Netherlands eScience Center
  • Johannes Hidding
    Netherlands eScience Center
Contact person
Lars Ridder
Netherlands eScience Center

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