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ai2-cat Toolkit

ai2-cat  #  or ai2-kit feat cat

This toolkit is a collection of useful functions for dynamic catalysis researching.

Usage

Generate CP2K Input Files

This toolkit can be used to generate CP2K input files for a given system automatically with some simple commands.

You can run the following command to see the help message:

ai2-cat build-config gen_cp2k_input --help

For example, suppose you have a system file named AuCu.xyz, and the basic set and potential files you want to use is in CP2K_DATA_DIR, then you can run the following command to generate CP2K input files for this system:

ai2-cat build-config load_system AuCu.xyz - gen_cp2k_input \
    --basis_set_file BASIS_MOLOPT --potential_file GTH_POTENTIALS \
    --accuracy high --style metal --out_dir ./cp2k_input

If you need to specify multiple basis or potential files, you can use specify them as a list, for example

# ...
--basis_set_file [\"path/to/BASIS_MOLOPT\",\"/path/toBASIS_MOLOPT2\"] \
--potential_file [\"path/to/GTH_POTENTIALS\",\"path/to/GTH_POTENTIALS2\"] \

The above command will generate two files in the ./cp2k_input folder:

  • cp2k.inp: The CP2K input file.
  • coord_n_cell.inc: The coordinate and cell sections.