CAT

CAT is a collection of tools designed for the construction of various chemical compounds.

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1184 commits | Last update: November 24, 2020

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What CAT can do for you

  • Offers interface to ADF and CP2K
  • Build automatically the ligand-core geometry for a given ligand-quantum dot pair
  • Optimize automatically the ligand
  • Compute quantum chemistry properties for the ligand
  • Allows to provide the configuration input as a YAML file
  • Stores the results in a HDF5 file

For a more detailed description of the CAT compound builder read the documentation. The documentation is divided into three parts: The basics, further details about the input cores and ligands and finally a more detailed look into the customization of the various jobs.

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Tags
  • High performance computing
Programming Language
  • Python
License
  • LGPL-3.0
  • BSD-3-Clause-Attribution
Source code

Contributors

  • Bas van Beek
Contact person
Bas van Beek

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