Step 1: Building forces dataset...
  Dataset exists: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dataset.xyz

Step 2: Running DFPT at q=Gamma...
  DFPT output exists: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dfpt/ph.out

Step 3: NequIP training...
  --skip-training: using existing checkpoint: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04/best.ckpt

Step 4: Compiling model...
  Compiled model exists: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/diamond_ase.nequip.pth

Step 5: Running phonopy + NequIP at Gamma...
  Running phonopy + NequIP in deeph env ...
/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_launcher.py:28: DeprecationWarning: PhonopyAtoms.get_chemical_symbols() is deprecated. Use symbols attribute instead.
  a = Atoms(symbols=sc.get_chemical_symbols(),
/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_launcher.py:29: DeprecationWarning: PhonopyAtoms.get_positions() is deprecated. Use positions attribute instead.
  positions=sc.get_positions(),
/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_launcher.py:30: DeprecationWarning: PhonopyAtoms.get_cell() is deprecated. Use cell attribute instead.
  cell=sc.get_cell(), pbc=True)
  Phonopy: 1 displacements (128 atoms each)
  [1/1] |F|max=0.3194 eV/A
  Gamma freqs written to /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_freqs.json

Step 6: Comparing phonons...
 Mode  DFPT (THz)  DFPT (cm-1)   ML (THz)   ML (cm-1)   Err (cm-1)
-----------------------------------------------------------------
    1      6.9242       230.97    -0.0000       -0.00      -230.97
    2      6.9242       230.97    -0.0000       -0.00      -230.97
    3      6.9242       230.97    -0.0000       -0.00      -230.97
    4     40.9717      1366.67    38.8626     1296.32       -70.35
    5     40.9717      1366.67    38.8626     1296.32       -70.35
    6     40.9717      1366.67    38.8626     1296.32       -70.35

Optical: DFPT=23.95 THz, ML=38.86 THz, err=+62.3%
  Saved: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/phonon_comparison.png

train_force.py done.