dataset_params:
  batch_size: 1
  split_file: ./split_indices.npz
  test_ratio: 0.1
  train_ratio: 0.8
  val_ratio: 0.1
  num_workers: 4
  preload: 0
  data_format: lmdb
  graph_data_path: ./graph_data/graph_data.lmdb

losses_metrics:
  losses:
  - loss_weight: 27.211
    metric: mae
    prediction: hamiltonian
    target: hamiltonian
  metrics:
  - metric: mae
    prediction: hamiltonian
    target: hamiltonian

optim_params:
  lr: 0.005
  lr_decay: 0.5
  lr_patience: 5
  gradient_clip_val: 0.0
  max_epochs: 100
  min_epochs: 30
  stop_patience: 15

output_nets:
  output_module: HamGNN_out
  HamGNN_out:
    ham_only: true
    ham_type: openmx
    nao_max: 26
    add_H0: True
    symmetrize: True
    calculate_band_energy: False
    num_k: 5
    band_num_control: 8
    k_path: null
    soc_switch: False
    nonlinearity_type: gate
    spin_constrained: False
    collinear_spin: False
    minMagneticMoment: 0.5

profiler_params:
  progress_bar_refresh_rat: 10
  train_dir: ./train_output

representation_nets:
  HamGNN_pre:
    legacy_edge_update: false
    cutoff: 26.0
    cutoff_func: cos
    edge_sh_normalization: component
    edge_sh_normalize: true
    irreps_edge_sh: 0e + 1o + 2e + 3o + 4e + 5o
    irreps_node_features: 64x0e+64x0o+32x1o+16x1e+12x2o+25x2e+18x3o+9x3e+4x4o+9x4e+4x5o+4x5e+2x6e
    num_layers: 3
    num_radial: 64
    num_types: 96
    rbf_func: bessel
    set_features: true
    radial_MLP: [64, 64]
    use_corr_prod: False
    correlation: 2
    num_hidden_features: 16
    use_kan: False
    radius_scale: 1.01
    build_internal_graph: False
    use_gradient_checkpointing: False

setup:
  GNN_Net: HamGNNpre
  accelerator: null
  ignore_warnings: true
  checkpoint_path: ./checkpoints/seed.ckpt
  load_from_checkpoint: False
  resume: True
  num_gpus: 1
  precision: 32
  property: hamiltonian
  stage: fit