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 Preprocess:


  • 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 openmx.scfout.

  • 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 openmx.scfout in.

  • interface : Which DFT package is used to get the Hamiltonian. Support abacus, openmx and aims.

  • multiprocessing : Number of processes to use to perform Preprocess. Set to -1 to use all available CPUs. Set to 0 to 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. -1.0 means using the same truncation that adopted in Hamiltonian matrices.