The default value can be found in
DeepH-pack/deeph/preprocess/preprocess_default.ini. The following arguments can be set in the configuration file for
raw_dir : The path to the root directory of your dataset. A subdirectory inside will be seen as a piece of data if there are the Hamiltonian file
processed_dir : The path to the root directory to save the preprocessed files. A subdirectory will be created to save the corresponding files for each piece of data. This argument can have the same value as raw_dir, when the preprocessed files will be created in the same directory as the corresponding
interface : Which DFT package is used to get the Hamiltonian. Support
multiprocessing : Number of processes to use to perform
Preprocess. Set to
-1to use all available CPUs. Set to
0to disable multiprocessing.
get_S : Whether to get the overlap matrix.
julia_interpreter : The path to the julia interpreter.
radius : The additional cut-off radius for crystal graph based on the truncation that adopted in Hamiltonian matrices.
-1.0means using the same truncation that adopted in Hamiltonian matrices.