Threaded implementation of grid-based Bader charge analysis.

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  • License: OSI Approved, MIT License (MIT)
  • Author: Adam Kerrigan
  • Tags grid-based, Bader, charge, analysis
  • Requires: Python >=3.6
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Grid-based Bader charge analysis based on methods presented in W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Condens. Matter 21, 084204 (2009). Methods have been updated to allow threading over multiple threads.

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Avatar for kerrigoon from gravatar.com kerrigoon

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These details have not been verified by PyPI
Project links
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  • License: OSI Approved, MIT License (MIT)
  • Author: Adam Kerrigan
  • Tags grid-based, Bader, charge, analysis
  • Requires: Python >=3.6
Classifiers

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