Command line interface

The package is equipped with the command line tool tb the usage of which reads:

tb [-h] [--k_points_file K_POINTS_FILE] [--xyz XYZ] 
   [--show SHOW] [--save SAVE] 
   [--code_name CODE_NAME] param_file
    
    positional arguments:
      param_file            Path to the file in the yaml-format containing all
                            parameters needed to run computations.
    
    optional arguments:
      -h, --help            show this help message and exit
      --k_points_file K_POINTS_FILE
                            Path to the txt file containing coordinates of wave
                            vectors for the band structure computations. If not
                            specified, default values will be used.
      --xyz XYZ             Path to the file containing atomic coordinates. If
                            specified, it overrides the coordinates specified in
                            the param_files.
      --show SHOW, -S SHOW  Show figures, 0/1/2. 0 shows nothing, 1 outputs
                            figures on screen, 2 saves figures on disk without
                            showing.
      --save SAVE, -s SAVE  Save results of computations on disk, 0/1.
      --code_name CODE_NAME
                            Code name is added to the names of all saved data
                            files.

The results of computations will be stored in band_structure.pkl file in the current directory. This file name can be modified by specifying the parameter --code_name.

On the computers with mpi functions installed, instead of tb one has to use its mpi-version tbmpi. The script tbmpi parallelises the loop running over the wave vectors. This script can be used together with the command mpirun (below is an example generating 8 parallel processes):

mpirun -n 8 tbmpi --show=2 --save=1 --xyz=si.xyz --k_points=k_points.txt input.yaml