radial_funcs_count = 
alpha_moments_count = 
alpha_index_basic_count = 
alpha_index_basic = 
alpha_index_times_count = 
alpha_index_times = 
alpha_scalar_moments = 
alpha_moment_mapping =

"global_settings":

"machine_settings":

"selector_settings": {} 

"labeler_settings":

"trainer_settings":

"sampler_settings":

"init_conf_setting":

"iter_params_template":

"iter_params":

"global_settings":
  # The elements in the system, the order of the elements does not matter, the program automatically numbers the 
  # atomic types according to their atomic number from smallest to largest.
  "unique_elements": [ "Co", "Sb" ]
  # path to VASP Pseudopotential Database, see detail at https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html#vasp
  "vasp_pp_path": "path_to_directory" 

"machine_settings":
  "machine_1":
    # The supported machine types are now: `machine_lsf`, `machine_shell`
    "machine_type": "machine_lsf"
    "host": "ip address"
    "user": "username"
    "password": "password"
    # Exclude these nodes when submitting tasks.
    "bad_nodes": [ ] # #BSUB -R "hname!={{node}}"
    "port": 22
    # number of cores for each task
    "n_cores": 40 # #BSUB -n {{ncores}}
    "n_tasks": 40 # The maximum number of tasks to run simultaneously.
    "q_name": "short" # #BSUB -q {{q_name}}
    "env_source_file": "env.sh" # env.sh is in the config_dir
    "run_dir": "path-to-run-directory-in-target"
    "extra_params":
      "vasp_cmd": "mpiexec.hydra -machinefile $LSB_DJOB_HOSTFILE -np $NP vasp"
      "lmp_cmd": "mpiexec.hydra -machinefile $LSB_DJOB_HOSTFILE -np $NP lmp_mlp"
      "mlip_cmd": "mpiexec.hydra -machinefile $LSB_DJOB_HOSTFILE -np $NP mlp train"
      "python_cmd": "absolute path to python path"
  "machine_2":
    # setting for machchine_2
    "machine_type": "machine_lsf"
    # ...

"scale_1":
  "kind": "scale_box"
  "scale_factors": [0.998, 0.9985, 0.999]
"scale_2":
  "kind": "scale_box"
  "scale_factors": [[0.998, 0.9985, 0.999, 0.997], # a
                    [1.002, 1.003, 1.004, 1.005],  # b
                    [0.997, 0.995, 0.999, 0.996]] # c
"nvt_0": 
  "kind": "lmp_model_sampler"
  "max_number_confs": 5
  "min_number_confs": 0
  "machine": "machine_1"
  "lmp_vars":
    "temp": [ 100, 150 ]
    "steps": [ 10000 ]
    "nevery": [ 20 ]
    "prev_steps": [ 0 ]
 
"npt_0": 
  "kind": "lmp_model_sampler"
  "max_number_confs": 5
  "min_number_confs": 0
  "machine": "machine_2"
  "lmp_vars":
    "temp": [ 100, 150 ]
    "steps": [ 10000 ]
    "nevery": [ 20 ]
    "press": [100, 200] # bar
    "prev_steps": [ 0 ]

"labeler_settings":
  "vasp":
    "kind": "vasp"
    "machine": "ty_label"
    "vasp_parms":
      "xc": "pbe"
      "prec": "A"
      # other setting for vasp calculations

"trainer_settings":
  "train_5_model":
    "kind": "mtp_trainer"
    "machine": "ty_train" 
    "model_index": 18 
    "min_dist": 1.39 
    "max_dist": 5.0
    "n_models": 5 
    "train_from_prev_model": true 

"init_conf_setting":
  "-1": [ "init_MD.cfg" ]
  "-2": [ "init_1.vasp" ]
  "-3": [ "init_2.vasp" ]

"iter_params_template":
  "0":
    "init_conf": [ -1 ]
    "sampler": [ ]
    "selector": [ ]
    "labeler": [ ]
    "trainer": [ "train_5_model" ]
  "10":
    "init_conf": [ -2 ]
    "sampler": [ "scale_0", "nvt_0" ]
    "selector": [ ]
    "labeler": [ "vasp" ]
    "trainer": [ "train_5_model" ]
  "20":
    "init_conf": [ -3 ]
    "sampler": [ "npt_0"]
    "selector": [ ]
    "labeler": [ "vasp" ]
    "trainer": [ "train_5_model" ]
  "30":
    "init_conf": [ -2,-3 ]
    "sampler": [ "npt_0"]
    "selector": [ ]
    "labeler": [ "vasp" ]
    "trainer": [ "train_5_model" ]

"iter_params":
  [
    [ "0" ],
    # If the last one is LOOP, repeat all the previous ones until convergence.
    ["10", "LOOP"], 
    ["30", "LOOP"],
    ["10", "10"]  
    ["20"],
  ]