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Evaluate test sets separately for different heads #681

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merged 1 commit into from
Dec 5, 2024
Merged

Evaluate test sets separately for different heads #681

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4 changes: 3 additions & 1 deletion mace/data/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -265,7 +265,6 @@ def load_from_xyz(
atoms_without_iso_atoms = []

for idx, atoms in enumerate(atoms_list):
atoms.info[head_key] = head_name
isolated_atom_config = (
len(atoms) == 1 and atoms.info.get("config_type") == "IsolatedAtom"
)
Expand All @@ -288,6 +287,9 @@ def load_from_xyz(
if not keep_isolated_atoms:
atoms_list = atoms_without_iso_atoms

for atoms in atoms_list:
atoms.info[head_key] = head_name

configs = config_from_atoms_list(
atoms_list,
config_type_weights=config_type_weights,
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