Get error with "Head keyword" during the seclection of the structures for replaying

[PKKeerati]

Hi, I've tried to generate the replaying structures for finetuning the mace-mh-1 model with respect to my training data from vasp (train_180_with_head.xyz).
The script for the selection is

python3 -m mace.cli.fine_tuning_select 
--configs_pt data/replay-data-mh-1-omat-pbe.xyz 
--configs_ft data/train_180_with_head.xyz 
--num_samples 30000 
--subselect fps 
--model MACE_models/mace-mh-1.model 
--output data/replay_select/selected_configs.xyz 
--filtering_type combinations 
--atomic_numbers '[1, 12]' 
--head_pt omat_pbe 
--head_ft omat_pbe 
--weight_pt 1.0 
--weight_ft 10.0 
--device cpu
+ tee data/replay_select/fine_tuning_select.log

This is an example of the structure in my training set

2
Lattice="2.612413174 0.0 0.0 -1.306206587 2.262416174 0.0 0.0 0.0 4.250113452" Properties=species:S:1:pos:R:3:magmoms:R:1:forces:R:3 head=omat_pbe magmom=0.00013 stress="-0.4389934735465091 -0.0 -0.0 -0.0 -0.4389934735465091 0.0 -0.0 0.0 -0.43846269561044393" free_energy=-0.21782206 energy=-0.21779953 pbc="T T T"
Mg       0.00000000       0.00000000       0.00000000       0.00000000       0.00000000       0.00000000       0.00000000
Mg       1.30621000       0.75414000       2.12506000       0.00000000      -0.00000000      -0.00000000       0.00000000

I've tested with head=vasp and head=omat_pbe , but it still get me the error following this log

/project/lt200205-energy/envs/03-umlips/05-mace/lib/python3.11/site-packages/mace/calculators/mace.py:199: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.
  torch.load(f=model_path, map_location=device)
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "/project/lt200205-energy/envs/03-umlips/05-mace/lib/python3.11/site-packages/mace/cli/fine_tuning_select.py", line 529, in <module>
    main()
  File "/project/lt200205-energy/envs/03-umlips/05-mace/lib/python3.11/site-packages/mace/cli/fine_tuning_select.py", line 525, in main
    select_samples(settings)
  File "/project/lt200205-energy/envs/03-umlips/05-mace/lib/python3.11/site-packages/mace/cli/fine_tuning_select.py", line 463, in select_samples
    calc = _load_calc(
           ^^^^^^^^^^^
  File "/project/lt200205-energy/envs/03-umlips/05-mace/lib/python3.11/site-packages/mace/cli/fine_tuning_select.py", line 273, in _load_calc
    calc = MACECalculator(
           ^^^^^^^^^^^^^^^
  File "/project/lt200205-energy/envs/03-umlips/05-mace/lib/python3.11/site-packages/mace/calculators/mace.py", line 284, in __init__
    raise ValueError(
ValueError: Head keyword was not provided, and no head in the model is 'default'. Please provide a head keyword to specify the head you want to use. Available heads are: ['matpes_r2scan', 'mp_pbe_refit_add', 'spice_wB97M', 'oc20_usemppbe', 'omol', 'omat_pbe']
cuequivariance or cuequivariance_torch is not available. Cuequivariance acceleration will be disabled.

[ilyes319]

Dear @PKKeerati, could you give a try to the latest main branch of mace to see if this is solved?