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.