import os
import sys

import numpy as np
from pymatgen.core.structure import Structure


assert len(sys.argv) == 6
openmx_path = sys.argv[1]
openmx_overlap_path = sys.argv[2]
pot_path = sys.argv[3]
python_interpreter = sys.argv[4]
julia_interpreter = sys.argv[5]
os.makedirs('../example', exist_ok=True)

os.makedirs('../example/1_DFT_calculation', exist_ok=True)
save_str = """Bi4                                     
   1.00000000000000     
     4.3664811210045835   -0.0000000000000001    0.0000000000000000
    -2.1832405605022918    3.7814838764134606    0.0000000000000000
     0.0000000000000000    0.0000000000000000   19.0000000000000000
   Bi
     4
Direct
  0.3333330000000032  0.6666669999999968  0.2730790361311790
  0.0000000000000000  0.0000000000000000  0.3637838957355797
  0.3333330000000032  0.6666669999999968  0.5324481042644251
  0.0000000000000000  0.0000000000000000  0.6231529638688187
"""
with open('../example/1_DFT_calculation/POSCAR', 'w') as save_f:
    save_f.write(save_str)
os.makedirs('../example/work_dir/dataset/raw', exist_ok=True)

np.random.seed(42)
stru_unit = Structure.from_file('../example/1_DFT_calculation/POSCAR')
shifts_a, shifts_b = np.linspace(0, 1, 25)[0:-1], np.linspace(0, 1, 25)[:-1]
shift_list = [[shift_a, shift_b] for shift_a in shifts_a for shift_b in shifts_b]
for shift_index, shift in enumerate(shift_list):
    unit_frac_coords = stru_unit.frac_coords
    unit_frac_coords[2:, 0] += shift[0]
    unit_frac_coords[2:, 1] += shift[1]
    stru_shift = Structure(
        stru_unit.lattice,
        stru_unit.species,
        unit_frac_coords,
        coords_are_cartesian=False,
        to_unit_cell=True)
    stru_shift.make_supercell([[3, 0, 0], [0, 3, 0], [0, 0, 1]])
    super_cart_coords = stru_shift.cart_coords
    pert_x = (np.random.rand(len(stru_shift), 1) - 0.5) * (0.1 * 2)
    pert_y = (np.random.rand(len(stru_shift), 1) - 0.5) * (0.1 * 2)
    pert_z = (np.random.rand(len(stru_shift), 1) - 0.5) * (0.1 * 2)
    super_cart_coords += np.concatenate([pert_x, pert_y, pert_z], axis=-1)
    stru_shift_pert = Structure(
        stru_shift.lattice,
        stru_shift.species,
        super_cart_coords,
        coords_are_cartesian=True,
        to_unit_cell=True)
    frac_coords = stru_shift_pert.frac_coords
    frac_coords_str = ''
    for i in range(len(stru_shift)):
        frac_coords_str += f' {i + 1} Bi {frac_coords[i, 0]} {frac_coords[i, 1]} {frac_coords[i, 2]} 7.5  7.5  0.0  0.0  0.0  0.0  0  '
        if i != len(stru_shift) - 1:
            frac_coords_str += '\n'

    save_str = f"""System.Name                       openmx
DATA.PATH                         {pot_path}
HS.fileout                        on

Species.Number                    1
<Definition.of.Atomic.Species
  Bi   Bi8.0-s3p2d2   Bi_PBE19
Definition.of.Atomic.Species>
Atoms.Number                      36
Atoms.SpeciesAndCoordinates.Unit  FRAC
<Atoms.SpeciesAndCoordinates
{frac_coords_str}
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit            Ang
<Atoms.UnitVectors
  13.0994433630137515 -0.0000000000000003 0.0000000000000000
  -6.5497216815068757 11.3444516292403819 0.0000000000000000
  0.0000000000000000 0.0000000000000000 19.0000000000000000
Atoms.UnitVectors>

scf.XcType                        GGA-PBE   # LDA/LSDA-CA/LSDA-PW/GGA-PBE
scf.ElectronicTemperature         300.0     # default=300 (K) SIGMA in VASP
scf.energycutoff                  300       # default=150 (Ry = 13.6eV)
scf.maxIter                       2000
scf.EigenvalueSolver              Band      # DC/DC-LNO/Krylov/ON2/Cluster/Band
scf.Kgrid                         5  5  1
scf.criterion                     4e-08     # (Hartree = 27.21eV)
scf.partialCoreCorrection         on

scf.SpinPolarization              nc
scf.SpinOrbit.Coupling            on

scf.Mixing.Type                   RMM-DIISK
scf.Init.Mixing.Weight            0.3
scf.Mixing.History                30
scf.Mixing.StartPulay             6
scf.Mixing.EveryPulay             1

1DFFT.EnergyCutoff                3600
1DFFT.NumGridK                    900
1DFFT.NumGridR                    900

scf.ProExpn.VNA                   off

MD.Type                           Nomd      # Nomd (SCF) / NVT_NH (MD)
### END ###
    """
    os.makedirs(f'../example/work_dir/dataset/raw/{shift_index}', exist_ok=True)
    with open(f'../example/work_dir/dataset/raw/{shift_index}/openmx_in.dat', 'w') as save_f:
        save_f.write(save_str)
    stru_shift_pert.to(fmt='poscar', filename=f'../example/work_dir/dataset/raw/{shift_index}/POSCAR')

save_str = """cd ../work_dir/dataset/raw/0
for i in {0..575}; do

cd ../$i
mpirun -np 64 %s openmx_in.dat > openmx.std
cat openmx.out >> openmx.scfout
rm -r openmx_rst *.cube

done
""" % openmx_path
with open('../example/1_DFT_calculation/run.sh', 'w') as save_f:
    save_f.write(save_str)

os.makedirs('../example/2_preprocess', exist_ok=True)
save_str = f"""[basic]
raw_dir = {os.path.abspath("../example/work_dir/dataset/raw")}
processed_dir = {os.path.abspath("../example/work_dir/dataset/processed")}
target = hamiltonian
interface = openmx

[interpreter]
python_interpreter = {python_interpreter}
julia_interpreter = {julia_interpreter}

[graph]
radius = 9.0
create_from_DFT = True
"""
with open('../example/2_preprocess/preprocess.ini', 'w') as save_f:
    save_f.write(save_str)
save_str = """deeph-preprocess --config preprocess.ini
"""
with open('../example/2_preprocess/run.sh', 'w') as save_f:
    save_f.write(save_str)

os.makedirs('../example/3_train', exist_ok=True)
save_str = """[basic]
graph_dir = %s
save_dir = %s
raw_dir = %s
dataset_name = Bi_soc
device = cuda:0
num_threads = 64
save_to_time_folder = False
save_csv = False
seed = 42
orbital = [{"83 83": [0, 0]}, {"83 83": [0, 1]}, {"83 83": [0, 2]}, {"83 83": [0, 3]}, {"83 83": [0, 4]}, {"83 83": [0, 5]}, {"83 83": [0, 6]}, {"83 83": [0, 7]}, {"83 83": [0, 8]}, {"83 83": [0, 9]}, {"83 83": [0, 10]}, {"83 83": [0, 11]}, {"83 83": [0, 12]}, {"83 83": [0, 13]}, {"83 83": [0, 14]}, {"83 83": [0, 15]}, {"83 83": [0, 16]}, {"83 83": [0, 17]}, {"83 83": [0, 18]}, {"83 83": [1, 0]}, {"83 83": [1, 1]}, {"83 83": [1, 2]}, {"83 83": [1, 3]}, {"83 83": [1, 4]}, {"83 83": [1, 5]}, {"83 83": [1, 6]}, {"83 83": [1, 7]}, {"83 83": [1, 8]}, {"83 83": [1, 9]}, {"83 83": [1, 10]}, {"83 83": [1, 11]}, {"83 83": [1, 12]}, {"83 83": [1, 13]}, {"83 83": [1, 14]}, {"83 83": [1, 15]}, {"83 83": [1, 16]}, {"83 83": [1, 17]}, {"83 83": [1, 18]}, {"83 83": [2, 0]}, {"83 83": [2, 1]}, {"83 83": [2, 2]}, {"83 83": [2, 3]}, {"83 83": [2, 4]}, {"83 83": [2, 5]}, {"83 83": [2, 6]}, {"83 83": [2, 7]}, {"83 83": [2, 8]}, {"83 83": [2, 9]}, {"83 83": [2, 10]}, {"83 83": [2, 11]}, {"83 83": [2, 12]}, {"83 83": [2, 13]}, {"83 83": [2, 14]}, {"83 83": [2, 15]}, {"83 83": [2, 16]}, {"83 83": [2, 17]}, {"83 83": [2, 18]}, {"83 83": [3, 0]}, {"83 83": [3, 1]}, {"83 83": [3, 2]}, {"83 83": [3, 3]}, {"83 83": [3, 4]}, {"83 83": [3, 5]}, {"83 83": [3, 6]}, {"83 83": [3, 7]}, {"83 83": [3, 8]}, {"83 83": [3, 9]}, {"83 83": [3, 10]}, {"83 83": [3, 11]}, {"83 83": [3, 12]}, {"83 83": [3, 13]}, {"83 83": [3, 14]}, {"83 83": [3, 15]}, {"83 83": [3, 16]}, {"83 83": [3, 17]}, {"83 83": [3, 18]}, {"83 83": [4, 0]}, {"83 83": [4, 1]}, {"83 83": [4, 2]}, {"83 83": [4, 3]}, {"83 83": [4, 4]}, {"83 83": [4, 5]}, {"83 83": [4, 6]}, {"83 83": [4, 7]}, {"83 83": [4, 8]}, {"83 83": [4, 9]}, {"83 83": [4, 10]}, {"83 83": [4, 11]}, {"83 83": [4, 12]}, {"83 83": [4, 13]}, {"83 83": [4, 14]}, {"83 83": [4, 15]}, {"83 83": [4, 16]}, {"83 83": [4, 17]}, {"83 83": [4, 18]}, {"83 83": [5, 0]}, {"83 83": [5, 1]}, {"83 83": [5, 2]}, {"83 83": [5, 3]}, {"83 83": [5, 4]}, {"83 83": [5, 5]}, {"83 83": [5, 6]}, {"83 83": [5, 7]}, {"83 83": [5, 8]}, {"83 83": [5, 9]}, {"83 83": [5, 10]}, {"83 83": [5, 11]}, {"83 83": [5, 12]}, {"83 83": [5, 13]}, {"83 83": [5, 14]}, {"83 83": [5, 15]}, {"83 83": [5, 16]}, {"83 83": [5, 17]}, {"83 83": [5, 18]}, {"83 83": [6, 0]}, {"83 83": [6, 1]}, {"83 83": [6, 2]}, {"83 83": [6, 3]}, {"83 83": [6, 4]}, {"83 83": [6, 5]}, {"83 83": [6, 6]}, {"83 83": [6, 7]}, {"83 83": [6, 8]}, {"83 83": [6, 9]}, {"83 83": [6, 10]}, {"83 83": [6, 11]}, {"83 83": [6, 12]}, {"83 83": [6, 13]}, {"83 83": [6, 14]}, {"83 83": [6, 15]}, {"83 83": [6, 16]}, {"83 83": [6, 17]}, {"83 83": [6, 18]}, {"83 83": [7, 0]}, {"83 83": [7, 1]}, {"83 83": [7, 2]}, {"83 83": [7, 3]}, {"83 83": [7, 4]}, {"83 83": [7, 5]}, {"83 83": [7, 6]}, {"83 83": [7, 7]}, {"83 83": [7, 8]}, {"83 83": [7, 9]}, {"83 83": [7, 10]}, {"83 83": [7, 11]}, {"83 83": [7, 12]}, {"83 83": [7, 13]}, {"83 83": [7, 14]}, {"83 83": [7, 15]}, {"83 83": [7, 16]}, {"83 83": [7, 17]}, {"83 83": [7, 18]}, {"83 83": [8, 0]}, {"83 83": [8, 1]}, {"83 83": [8, 2]}, {"83 83": [8, 3]}, {"83 83": [8, 4]}, {"83 83": [8, 5]}, {"83 83": [8, 6]}, {"83 83": [8, 7]}, {"83 83": [8, 8]}, {"83 83": [8, 9]}, {"83 83": [8, 10]}, {"83 83": [8, 11]}, {"83 83": [8, 12]}, {"83 83": [8, 13]}, {"83 83": [8, 14]}, {"83 83": [8, 15]}, {"83 83": [8, 16]}, {"83 83": [8, 17]}, {"83 83": [8, 18]}, {"83 83": [9, 0]}, {"83 83": [9, 1]}, {"83 83": [9, 2]}, {"83 83": [9, 3]}, {"83 83": [9, 4]}, {"83 83": [9, 5]}, {"83 83": [9, 6]}, {"83 83": [9, 7]}, {"83 83": [9, 8]}, {"83 83": [9, 9]}, {"83 83": [9, 10]}, {"83 83": [9, 11]}, {"83 83": [9, 12]}, {"83 83": [9, 13]}, {"83 83": [9, 14]}, {"83 83": [9, 15]}, {"83 83": [9, 16]}, {"83 83": [9, 17]}, {"83 83": [9, 18]}, {"83 83": [10, 0]}, {"83 83": [10, 1]}, {"83 83": [10, 2]}, {"83 83": [10, 3]}, {"83 83": [10, 4]}, {"83 83": [10, 5]}, {"83 83": [10, 6]}, {"83 83": [10, 7]}, {"83 83": [10, 8]}, {"83 83": [10, 9]}, {"83 83": [10, 10]}, {"83 83": [10, 11]}, {"83 83": [10, 12]}, {"83 83": [10, 13]}, {"83 83": [10, 14]}, {"83 83": [10, 15]}, {"83 83": [10, 16]}, {"83 83": [10, 17]}, {"83 83": [10, 18]}, {"83 83": [11, 0]}, {"83 83": [11, 1]}, {"83 83": [11, 2]}, {"83 83": [11, 3]}, {"83 83": [11, 4]}, {"83 83": [11, 5]}, {"83 83": [11, 6]}, {"83 83": [11, 7]}, {"83 83": [11, 8]}, {"83 83": [11, 9]}, {"83 83": [11, 10]}, {"83 83": [11, 11]}, {"83 83": [11, 12]}, {"83 83": [11, 13]}, {"83 83": [11, 14]}, {"83 83": [11, 15]}, {"83 83": [11, 16]}, {"83 83": [11, 17]}, {"83 83": [11, 18]}, {"83 83": [12, 0]}, {"83 83": [12, 1]}, {"83 83": [12, 2]}, {"83 83": [12, 3]}, {"83 83": [12, 4]}, {"83 83": [12, 5]}, {"83 83": [12, 6]}, {"83 83": [12, 7]}, {"83 83": [12, 8]}, {"83 83": [12, 9]}, {"83 83": [12, 10]}, {"83 83": [12, 11]}, {"83 83": [12, 12]}, {"83 83": [12, 13]}, {"83 83": [12, 14]}, {"83 83": [12, 15]}, {"83 83": [12, 16]}, {"83 83": [12, 17]}, {"83 83": [12, 18]}, {"83 83": [13, 0]}, {"83 83": [13, 1]}, {"83 83": [13, 2]}, {"83 83": [13, 3]}, {"83 83": [13, 4]}, {"83 83": [13, 5]}, {"83 83": [13, 6]}, {"83 83": [13, 7]}, {"83 83": [13, 8]}, {"83 83": [13, 9]}, {"83 83": [13, 10]}, {"83 83": [13, 11]}, {"83 83": [13, 12]}, {"83 83": [13, 13]}, {"83 83": [13, 14]}, {"83 83": [13, 15]}, {"83 83": [13, 16]}, {"83 83": [13, 17]}, {"83 83": [13, 18]}, {"83 83": [14, 0]}, {"83 83": [14, 1]}, {"83 83": [14, 2]}, {"83 83": [14, 3]}, {"83 83": [14, 4]}, {"83 83": [14, 5]}, {"83 83": [14, 6]}, {"83 83": [14, 7]}, {"83 83": [14, 8]}, {"83 83": [14, 9]}, {"83 83": [14, 10]}, {"83 83": [14, 11]}, {"83 83": [14, 12]}, {"83 83": [14, 13]}, {"83 83": [14, 14]}, {"83 83": [14, 15]}, {"83 83": [14, 16]}, {"83 83": [14, 17]}, {"83 83": [14, 18]}, {"83 83": [15, 0]}, {"83 83": [15, 1]}, {"83 83": [15, 2]}, {"83 83": [15, 3]}, {"83 83": [15, 4]}, {"83 83": [15, 5]}, {"83 83": [15, 6]}, {"83 83": [15, 7]}, {"83 83": [15, 8]}, {"83 83": [15, 9]}, {"83 83": [15, 10]}, {"83 83": [15, 11]}, {"83 83": [15, 12]}, {"83 83": [15, 13]}, {"83 83": [15, 14]}, {"83 83": [15, 15]}, {"83 83": [15, 16]}, {"83 83": [15, 17]}, {"83 83": [15, 18]}, {"83 83": [16, 0]}, {"83 83": [16, 1]}, {"83 83": [16, 2]}, {"83 83": [16, 3]}, {"83 83": [16, 4]}, {"83 83": [16, 5]}, {"83 83": [16, 6]}, {"83 83": [16, 7]}, {"83 83": [16, 8]}, {"83 83": [16, 9]}, {"83 83": [16, 10]}, {"83 83": [16, 11]}, {"83 83": [16, 12]}, {"83 83": [16, 13]}, {"83 83": [16, 14]}, {"83 83": [16, 15]}, {"83 83": [16, 16]}, {"83 83": [16, 17]}, {"83 83": [16, 18]}, {"83 83": [17, 0]}, {"83 83": [17, 1]}, {"83 83": [17, 2]}, {"83 83": [17, 3]}, {"83 83": [17, 4]}, {"83 83": [17, 5]}, {"83 83": [17, 6]}, {"83 83": [17, 7]}, {"83 83": [17, 8]}, {"83 83": [17, 9]}, {"83 83": [17, 10]}, {"83 83": [17, 11]}, {"83 83": [17, 12]}, {"83 83": [17, 13]}, {"83 83": [17, 14]}, {"83 83": [17, 15]}, {"83 83": [17, 16]}, {"83 83": [17, 17]}, {"83 83": [17, 18]}, {"83 83": [18, 0]}, {"83 83": [18, 1]}, {"83 83": [18, 2]}, {"83 83": [18, 3]}, {"83 83": [18, 4]}, {"83 83": [18, 5]}, {"83 83": [18, 6]}, {"83 83": [18, 7]}, {"83 83": [18, 8]}, {"83 83": [18, 9]}, {"83 83": [18, 10]}, {"83 83": [18, 11]}, {"83 83": [18, 12]}, {"83 83": [18, 13]}, {"83 83": [18, 14]}, {"83 83": [18, 15]}, {"83 83": [18, 16]}, {"83 83": [18, 17]}, {"83 83": [18, 18]}]

[graph]
create_from_DFT = True

[train]
epochs = 10000
train_ratio = 0.6
val_ratio = 0.2
test_ratio = 0.2
revert_then_decay = True
revert_decay_epoch = [250, 2500]
revert_decay_gamma = [0.2, 0.5]

[hyperparameter]
batch_size = 1
learning_rate = 0.001

[network]
gauss_stop = 8.5
""" % (os.path.abspath("../example/work_dir/dataset/graph"), os.path.abspath("../example/work_dir/trained_model"), os.path.abspath("../example/work_dir/dataset/processed"))
with open('../example/3_train/train.ini', 'w') as save_f:
    save_f.write(save_str)
save_str = """deeph-train --config train.ini
"""
with open('../example/3_train/run.sh', 'w') as save_f:
    save_f.write(save_str)

os.makedirs('../example/4_compute_overlap', exist_ok=True)
os.makedirs('../example/work_dir/olp/5_4', exist_ok=True)
save_str = """Bi244
1.0
28.382129 18.907420 0.000000
-2.183236 34.033356 0.000000
0.000000 0.000000 19.000000
Bi
244
direct
0.218579 0.841530 0.273079 Bi
0.300546 0.907104 0.273079 Bi
0.382514 0.972678 0.273079 Bi
0.202186 0.628415 0.273079 Bi
0.284153 0.693989 0.273079 Bi
0.366120 0.759563 0.273079 Bi
0.448087 0.825137 0.273079 Bi
0.530055 0.890710 0.273079 Bi
0.612022 0.956284 0.273079 Bi
0.185792 0.415301 0.273079 Bi
0.267759 0.480874 0.273079 Bi
0.349727 0.546448 0.273079 Bi
0.431694 0.612022 0.273079 Bi
0.513661 0.677596 0.273079 Bi
0.595628 0.743169 0.273079 Bi
0.677596 0.808743 0.273079 Bi
0.759563 0.874317 0.273079 Bi
0.841530 0.939891 0.273079 Bi
0.169399 0.202186 0.273079 Bi
0.251366 0.267760 0.273079 Bi
0.333333 0.333333 0.273079 Bi
0.415300 0.398907 0.273079 Bi
0.497268 0.464481 0.273079 Bi
0.579235 0.530055 0.273079 Bi
0.661202 0.595628 0.273079 Bi
0.743169 0.661202 0.273079 Bi
0.825137 0.726776 0.273079 Bi
0.907104 0.792350 0.273079 Bi
0.989071 0.857924 0.273079 Bi
0.071038 0.923497 0.273079 Bi
0.153005 0.989071 0.273079 Bi
0.234973 0.054645 0.273079 Bi
0.316940 0.120219 0.273079 Bi
0.398907 0.185792 0.273079 Bi
0.480874 0.251366 0.273079 Bi
0.562841 0.316940 0.273079 Bi
0.644809 0.382514 0.273079 Bi
0.726776 0.448088 0.273079 Bi
0.808743 0.513661 0.273079 Bi
0.890710 0.579235 0.273079 Bi
0.972678 0.644809 0.273079 Bi
0.054645 0.710383 0.273079 Bi
0.136612 0.775956 0.273079 Bi
0.464481 0.038251 0.273079 Bi
0.546448 0.103825 0.273079 Bi
0.628415 0.169399 0.273079 Bi
0.710382 0.234973 0.273079 Bi
0.792350 0.300547 0.273079 Bi
0.874317 0.366120 0.273079 Bi
0.956284 0.431694 0.273079 Bi
0.038251 0.497268 0.273079 Bi
0.120219 0.562842 0.273079 Bi
0.693989 0.021858 0.273079 Bi
0.775956 0.087432 0.273079 Bi
0.857923 0.153006 0.273079 Bi
0.939891 0.218579 0.273079 Bi
0.021858 0.284153 0.273079 Bi
0.103825 0.349727 0.273079 Bi
0.923497 0.005465 0.273079 Bi
0.005464 0.071038 0.273079 Bi
0.087432 0.136612 0.273079 Bi
0.065574 0.852459 0.363784 Bi
0.147541 0.918033 0.363784 Bi
0.229508 0.983607 0.363784 Bi
0.049180 0.639344 0.363784 Bi
0.131148 0.704918 0.363784 Bi
0.213115 0.770492 0.363784 Bi
0.295082 0.836066 0.363784 Bi
0.377049 0.901639 0.363784 Bi
0.459016 0.967213 0.363784 Bi
0.032787 0.426230 0.363784 Bi
0.114754 0.491803 0.363784 Bi
0.196721 0.557377 0.363784 Bi
0.278689 0.622951 0.363784 Bi
0.360656 0.688525 0.363784 Bi
0.442623 0.754098 0.363784 Bi
0.524590 0.819672 0.363784 Bi
0.606557 0.885246 0.363784 Bi
0.688525 0.950820 0.363784 Bi
0.016393 0.213115 0.363784 Bi
0.098361 0.278689 0.363784 Bi
0.180328 0.344262 0.363784 Bi
0.262295 0.409836 0.363784 Bi
0.344262 0.475410 0.363784 Bi
0.426230 0.540984 0.363784 Bi
0.508197 0.606557 0.363784 Bi
0.590164 0.672131 0.363784 Bi
0.672131 0.737705 0.363784 Bi
0.754098 0.803279 0.363784 Bi
0.836066 0.868852 0.363784 Bi
0.918033 0.934426 0.363784 Bi
0.000000 0.000000 0.363784 Bi
0.081967 0.065574 0.363784 Bi
0.163934 0.131148 0.363784 Bi
0.245902 0.196721 0.363784 Bi
0.327869 0.262295 0.363784 Bi
0.409836 0.327869 0.363784 Bi
0.491803 0.393443 0.363784 Bi
0.573770 0.459016 0.363784 Bi
0.655738 0.524590 0.363784 Bi
0.737705 0.590164 0.363784 Bi
0.819672 0.655738 0.363784 Bi
0.901639 0.721311 0.363784 Bi
0.983607 0.786885 0.363784 Bi
0.311475 0.049180 0.363784 Bi
0.393443 0.114754 0.363784 Bi
0.475410 0.180328 0.363784 Bi
0.557377 0.245902 0.363784 Bi
0.639344 0.311475 0.363784 Bi
0.721311 0.377049 0.363784 Bi
0.803279 0.442623 0.363784 Bi
0.885246 0.508197 0.363784 Bi
0.967213 0.573770 0.363784 Bi
0.540984 0.032787 0.363784 Bi
0.622951 0.098361 0.363784 Bi
0.704918 0.163934 0.363784 Bi
0.786885 0.229508 0.363784 Bi
0.868852 0.295082 0.363784 Bi
0.950820 0.360656 0.363784 Bi
0.770492 0.016393 0.363784 Bi
0.852459 0.081967 0.363784 Bi
0.934426 0.147541 0.363784 Bi
0.158470 0.781421 0.532448 Bi
0.224044 0.863388 0.532448 Bi
0.289617 0.945355 0.532448 Bi
0.174863 0.551913 0.532448 Bi
0.240437 0.633880 0.532448 Bi
0.306011 0.715847 0.532448 Bi
0.371585 0.797814 0.532448 Bi
0.437158 0.879781 0.532448 Bi
0.502732 0.961749 0.532448 Bi
0.191257 0.322404 0.532448 Bi
0.256831 0.404372 0.532448 Bi
0.322404 0.486339 0.532448 Bi
0.387978 0.568306 0.532448 Bi
0.453552 0.650273 0.532448 Bi
0.519126 0.732241 0.532448 Bi
0.584699 0.814208 0.532448 Bi
0.650273 0.896175 0.532448 Bi
0.715847 0.978142 0.532448 Bi
0.142076 0.010929 0.532448 Bi
0.207650 0.092896 0.532448 Bi
0.273224 0.174863 0.532448 Bi
0.338798 0.256831 0.532448 Bi
0.404372 0.338798 0.532448 Bi
0.469945 0.420765 0.532448 Bi
0.535519 0.502732 0.532448 Bi
0.601093 0.584700 0.532448 Bi
0.666667 0.666667 0.532448 Bi
0.732240 0.748634 0.532448 Bi
0.797814 0.830601 0.532448 Bi
0.863388 0.912568 0.532448 Bi
0.928962 0.994536 0.532448 Bi
0.355191 0.027322 0.532448 Bi
0.420765 0.109290 0.532448 Bi
0.486339 0.191257 0.532448 Bi
0.551912 0.273224 0.532448 Bi
0.617486 0.355191 0.532448 Bi
0.683060 0.437159 0.532448 Bi
0.748634 0.519126 0.532448 Bi
0.814208 0.601093 0.532448 Bi
0.879781 0.683060 0.532448 Bi
0.945355 0.765027 0.532448 Bi
0.010929 0.846995 0.532448 Bi
0.076503 0.928962 0.532448 Bi
0.568306 0.043716 0.532448 Bi
0.633880 0.125683 0.532448 Bi
0.699453 0.207650 0.532448 Bi
0.765027 0.289618 0.532448 Bi
0.830601 0.371585 0.532448 Bi
0.896175 0.453552 0.532448 Bi
0.961749 0.535519 0.532448 Bi
0.027322 0.617486 0.532448 Bi
0.092896 0.699454 0.532448 Bi
0.781421 0.060109 0.532448 Bi
0.846994 0.142077 0.532448 Bi
0.912568 0.224044 0.532448 Bi
0.978142 0.306011 0.532448 Bi
0.043716 0.387978 0.532448 Bi
0.109290 0.469945 0.532448 Bi
0.994535 0.076503 0.532448 Bi
0.060109 0.158470 0.532448 Bi
0.125683 0.240437 0.532448 Bi
0.016393 0.770492 0.623153 Bi
0.081967 0.852459 0.623153 Bi
0.147541 0.934426 0.623153 Bi
0.032787 0.540984 0.623153 Bi
0.098361 0.622951 0.623153 Bi
0.163934 0.704918 0.623153 Bi
0.229508 0.786885 0.623153 Bi
0.295082 0.868852 0.623153 Bi
0.360656 0.950820 0.623153 Bi
0.049180 0.311475 0.623153 Bi
0.114754 0.393443 0.623153 Bi
0.180328 0.475410 0.623153 Bi
0.245902 0.557377 0.623153 Bi
0.311475 0.639344 0.623153 Bi
0.377049 0.721311 0.623153 Bi
0.442623 0.803279 0.623153 Bi
0.508197 0.885246 0.623153 Bi
0.573770 0.967213 0.623153 Bi
0.000000 0.000000 0.623153 Bi
0.065574 0.081967 0.623153 Bi
0.131148 0.163934 0.623153 Bi
0.196721 0.245902 0.623153 Bi
0.262295 0.327869 0.623153 Bi
0.327869 0.409836 0.623153 Bi
0.393443 0.491803 0.623153 Bi
0.459016 0.573770 0.623153 Bi
0.524590 0.655738 0.623153 Bi
0.590164 0.737705 0.623153 Bi
0.655738 0.819672 0.623153 Bi
0.721311 0.901639 0.623153 Bi
0.786885 0.983607 0.623153 Bi
0.213115 0.016393 0.623153 Bi
0.278689 0.098361 0.623153 Bi
0.344262 0.180328 0.623153 Bi
0.409836 0.262295 0.623153 Bi
0.475410 0.344262 0.623153 Bi
0.540984 0.426230 0.623153 Bi
0.606557 0.508197 0.623153 Bi
0.672131 0.590164 0.623153 Bi
0.737705 0.672131 0.623153 Bi
0.803279 0.754098 0.623153 Bi
0.868852 0.836066 0.623153 Bi
0.934426 0.918033 0.623153 Bi
0.426230 0.032787 0.623153 Bi
0.491803 0.114754 0.623153 Bi
0.557377 0.196721 0.623153 Bi
0.622951 0.278689 0.623153 Bi
0.688525 0.360656 0.623153 Bi
0.754098 0.442623 0.623153 Bi
0.819672 0.524590 0.623153 Bi
0.885246 0.606557 0.623153 Bi
0.950820 0.688525 0.623153 Bi
0.639344 0.049180 0.623153 Bi
0.704918 0.131148 0.623153 Bi
0.770492 0.213115 0.623153 Bi
0.836066 0.295082 0.623153 Bi
0.901639 0.377049 0.623153 Bi
0.967213 0.459016 0.623153 Bi
0.852459 0.065574 0.623153 Bi
0.918033 0.147541 0.623153 Bi
0.983607 0.229508 0.623153 Bi
"""
with open('../example/work_dir/olp/5_4/POSCAR', 'w') as save_f:
    save_f.write(save_str)
save_str = f"""System.Name                       openmx
DATA.PATH                         {pot_path}
HS.fileout                        on

Species.Number                    1
<Definition.of.Atomic.Species
  Bi   Bi8.0-s3p2d2   Bi_PBE19
Definition.of.Atomic.Species>
Atoms.Number                      244
Atoms.SpeciesAndCoordinates.Unit  FRAC
<Atoms.SpeciesAndCoordinates
  1  Bi    0.2185791600000000  0.8415301300000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  2  Bi    0.3005463800000000  0.9071039000000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  3  Bi    0.3825135900000000  0.9726776700000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  4  Bi    0.2021857200000000  0.6284153800000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  5  Bi    0.2841529300000000  0.6939891500000001  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  6  Bi    0.3661201500000000  0.7595629200000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  7  Bi    0.4480873600000000  0.8251366900000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  8  Bi    0.5300545700000000  0.8907104600000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  9  Bi    0.6120217900000000  0.9562842300000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  10  Bi    0.1857922800000000  0.4153006200000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  11  Bi    0.2677594900000000  0.4808743900000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  12  Bi    0.3497267000000000  0.5464481600000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  13  Bi    0.4316939200000000  0.6120219300000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  14  Bi    0.5136611300000000  0.6775957000000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  15  Bi    0.5956283400000000  0.7431694800000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  16  Bi    0.6775955600000000  0.8087432500000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  17  Bi    0.7595627700000001  0.8743170200000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  18  Bi    0.8415299800000000  0.9398907900000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  19  Bi    0.1693988400000000  0.2021858700000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  20  Bi    0.2513660500000000  0.2677596400000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  21  Bi    0.3333332600000000  0.3333334100000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  22  Bi    0.4153004800000000  0.3989071800000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  23  Bi    0.4972676900000000  0.4644809500000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  24  Bi    0.5792349000000000  0.5300547200000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  25  Bi    0.6612021100000000  0.5956284900000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  26  Bi    0.7431693300000000  0.6612022600000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  27  Bi    0.8251365400000000  0.7267760300000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  28  Bi    0.9071037500000000  0.7923498000000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  29  Bi    0.9890709700000000  0.8579235700000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  30  Bi    0.0710381800000000  0.9234973400000001  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  31  Bi    0.1530053900000000  0.9890711100000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  32  Bi    0.2349726100000000  0.0546448900000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  33  Bi    0.3169398200000000  0.1202186600000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  34  Bi    0.3989070300000000  0.1857924300000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  35  Bi    0.4808742500000000  0.2513662000000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  36  Bi    0.5628414600000000  0.3169399700000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  37  Bi    0.6448086700000000  0.3825137400000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  38  Bi    0.7267758900000000  0.4480875100000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  39  Bi    0.8087431000000000  0.5136612800000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  40  Bi    0.8907103100000000  0.5792350500000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  41  Bi    0.9726775200000000  0.6448088199999999  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  42  Bi    0.0546447400000001  0.7103825900000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  43  Bi    0.1366119500000000  0.7759563600000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  44  Bi    0.4644808000000000  0.0382514400000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  45  Bi    0.5464480200000000  0.1038252100000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  46  Bi    0.6284152300000000  0.1693989800000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  47  Bi    0.7103824399999999  0.2349727500000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  48  Bi    0.7923496600000000  0.3005465200000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  49  Bi    0.8743168700000000  0.3661203000000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  50  Bi    0.9562840800000000  0.4316940700000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  51  Bi    0.0382513000000000  0.4972678400000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  52  Bi    0.1202185099999999  0.5628416100000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  53  Bi    0.6939890000000000  0.0218580000000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  54  Bi    0.7759562100000000  0.0874317700000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  55  Bi    0.8579234300000000  0.1530055400000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  56  Bi    0.9398906400000000  0.2185793100000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  57  Bi    0.0218578500000000  0.2841530800000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  58  Bi    0.1038250700000001  0.3497268500000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  59  Bi    0.9234972000000000  0.0054645600000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  60  Bi    0.0054644100000001  0.0710383300000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  61  Bi    0.0874316200000000  0.1366121000000000  0.2730790400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  62  Bi    0.0655737700000000  0.8524590200000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  63  Bi    0.1475409800000000  0.9180327900000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  64  Bi    0.2295082000000000  0.9836065600000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  65  Bi    0.0491803300000000  0.6393442600000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  66  Bi    0.1311475400000000  0.7049180300000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  67  Bi    0.2131147500000000  0.7704917999999999  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  68  Bi    0.2950819700000000  0.8360655700000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  69  Bi    0.3770491800000000  0.9016393400000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  70  Bi    0.4590163900000000  0.9672131100000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  71  Bi    0.0327868900000000  0.4262295100000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  72  Bi    0.1147541000000000  0.4918032800000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  73  Bi    0.1967213100000000  0.5573770500000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  74  Bi    0.2786885200000000  0.6229508200000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  75  Bi    0.3606557400000000  0.6885245900000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  76  Bi    0.4426229500000000  0.7540983600000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  77  Bi    0.5245901600000000  0.8196721300000001  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  78  Bi    0.6065573800000000  0.8852459000000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  79  Bi    0.6885245900000000  0.9508196700000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  80  Bi    0.0163934400000000  0.2131147500000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  81  Bi    0.0983606600000000  0.2786885200000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  82  Bi    0.1803278700000000  0.3442623000000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  83  Bi    0.2622950800000000  0.4098360700000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  84  Bi    0.3442623000000000  0.4754098400000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  85  Bi    0.4262295100000000  0.5409836099999999  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  86  Bi    0.5081967200000000  0.6065573800000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  87  Bi    0.5901639300000000  0.6721311500000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  88  Bi    0.6721311500000000  0.7377049200000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  89  Bi    0.7540983600000000  0.8032786900000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  90  Bi    0.8360655700000000  0.8688524600000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  91  Bi    0.9180327900000000  0.9344262300000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  92  Bi    0.0000000000000000  0.0000000000000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  93  Bi    0.0819672100000000  0.0655737700000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  94  Bi    0.1639344300000000  0.1311475400000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  95  Bi    0.2459016400000000  0.1967213100000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  96  Bi    0.3278688500000000  0.2622950800000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  97  Bi    0.4098360700000000  0.3278688500000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  98  Bi    0.4918032800000000  0.3934426200000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  99  Bi    0.5737704900000000  0.4590163900000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  100  Bi    0.6557377000000000  0.5245901600000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
  101  Bi    0.7377049200000000  0.5901639300000000  0.3637840400000000    7.5  7.5  0.0  0.0  0.0  0.0  0  
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Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit            Ang
<Atoms.UnitVectors
  28.3821289999999991 18.9074199999999983 0.0000000000000000
  -2.1832360000000000 34.0333559999999977 0.0000000000000000
  0.0000000000000000 0.0000000000000000 19.0000000000000000
Atoms.UnitVectors>

scf.XcType                        GGA-PBE   # LDA/LSDA-CA/LSDA-PW/GGA-PBE
scf.ElectronicTemperature         300.0     # default=300 (K) SIGMA in VASP
scf.energycutoff                  300       # default=150 (Ry = 13.6eV)
scf.maxIter                       2000
scf.EigenvalueSolver              Band      # DC/DC-LNO/Krylov/ON2/Cluster/Band
scf.Kgrid                         2  2  1
scf.criterion                     4e-08     # (Hartree = 27.21eV)
scf.partialCoreCorrection         on

scf.SpinPolarization              nc
scf.SpinOrbit.Coupling            on

scf.Mixing.Type                   RMM-DIISK
scf.Init.Mixing.Weight            0.3
scf.Mixing.History                30
scf.Mixing.StartPulay             6
scf.Mixing.EveryPulay             1

1DFFT.EnergyCutoff                3600
1DFFT.NumGridK                    900
1DFFT.NumGridR                    900

scf.ProExpn.VNA                   off

MD.Type                           Nomd      # Nomd (SCF) / NVT_NH (MD)

Band.dispersion                 on
Band.Nkpath                     3
<Band.kpath
20 0.666666667 0.333333333 0.000  0.000 0.000 0.000  K \Gamma
20 0.000 0.000 0.000  0.500 0.000 0.000  \Gamma M
15 0.500 0.000 0.000  0.333333333 -0.333333333 0.000  M K'
Band.kpath>
### END ###
"""
with open('../example/work_dir/olp/5_4/openmx_in.dat', 'w') as save_f:
    save_f.write(save_str)
save_str = f"""cd "{os.path.abspath("../example/work_dir/olp/5_4")}"
mkdir output
mpirun -np 16 {openmx_overlap_path} openmx_in.dat > openmx.std
"""
with open('../example/4_compute_overlap/run.sh', 'w') as save_f:
    save_f.write(save_str)

os.makedirs('../example/5_inference', exist_ok=True)
os.makedirs('../example/work_dir/inference/5_4', exist_ok=True)
save_str = f"""[basic]
OLP_dir = {os.path.abspath("../example/work_dir/olp/5_4/")}
work_dir = {os.path.abspath("../example/work_dir/inference/5_4/")}
structure_file_name = POSCAR
task = [1, 2, 3, 4, 5]
sparse_calc_config = {os.path.abspath("../example/work_dir/inference/5_4/band.json")}
trained_model_dir = {os.path.abspath("../example/work_dir/trained_model")}
restore_blocks_py = True

[interpreter]
julia_interpreter = {julia_interpreter}

[graph]
radius = 9.0
create_from_DFT = True
"""
with open('../example/5_inference/inference.ini', 'w') as save_f:
    save_f.write(save_str)
save_str = """{
  "calc_job": "band",
  "which_k": 0,
  "fermi_level": -3.594117550337986,
  "max_iter": 300,
  "num_band": 50,
  "k_data": ["20 0.3333333333333333 0.6666666666666667 0 0 0 0 K Γ", "20 0 0 0 0.5 0.5 0 Γ M", "15 0.5 0.5 0 0.6666666666666667 0.3333333333333333 0 M K'"]
}"""
with open('../example/work_dir/inference/5_4/band.json', 'w') as save_f:
    save_f.write(save_str)
save_str = f"""deeph-inference --config inference.ini
"""
with open('../example/5_inference/run.sh', 'w') as save_f:
    save_f.write(save_str)