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CalcTroll: Streamlining Atomic-Scale Simulations

CalcTroll is an open-source framework designed to simplify the creation and execution of targeted atomic-scale simulation applications. It's particularly focused on STM (Scanning Tunneling Microscopy) simulations using the SIESTA code, but its flexible architecture allows for easy implementation of various atomic-scale simulation workflows.


Key Features:

  • Workflow Automation: Set up chains of calculations, linking outputs to inputs seamlessly.

  • Modular Design: Comes with predefined structures and calculations, easily extensible through subclassing.

  • Script-first Implementation: Create your desired script and then get the guidance for filling in the implementations by running the script.

  • Collaboration-Friendly: Capture and share your workflows for transparency and reproducibility.


Perfect For:

  1. Researchers creating on-demand workflows for team members.

  2. Scientists aiming to enhance collaboration through transparent, shareable processes.

  3. Anyone looking to simplify their atomic-scale simulation pipeline.


Explore our client projects to see what we have done with the framework. If you want help with creating your simulations then explore our custom simulations offer.

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