Open Source Atomistic Simulation with CalcTroll: Simplifying STM Simulations
CalcTroll is a sophisticated tool designed for open source atomistic simulation, serving as both a workflow manager and a flexible scripting interface. CalcTroll empowers users to write and implement scripts seamlessly, enhancing efficiency and precision in STM simulations and other atomic-scale phenomena research and development.
CalcTroll: Streamlining Atomic-Scale Simulations
CalcTroll offers 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 for Open Source Atomistic Simulation
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Workflow Automation: Set up chains of calculations, linking outputs to inputs seamlessly.
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Modular Design: Comes with predefined structures and calculations, easily extensible through subclassing.
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Script-first Implementation: Create your desired script and then get the guidance for filling in the implementations by running the script.
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Collaboration-Friendly: Capture and share your workflows for transparency and reproducibility.
Ideal for Open Source Atomistic Simulation Applications
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​Researchers creating on-demand workflows for team members.
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Scientists aiming to enhance collaboration through transparent, shareable processes.
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Anyone looking to simplify their atomic-scale simulation pipeline.
Explore open source atomistic simulation with CalcTroll on GitHub​
Explore our atomistic simulation projects to see what we have accomplished with the framework. If you're seeking assistance in creating your simulations, explore our custom atomistic simulations offer.