diff --git a/pyproject.toml b/pyproject.toml index a9356ffd..3aae6ed2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -51,7 +51,7 @@ mattersim = ["mattersim>=0.1.2"] metatomic = ["metatomic-torch>=0.1.1", "metatrain[pet]>=2025.7"] orb = ["orb-models>=0.5.2"] sevenn = ["sevenn>=0.11.0"] -graphpes = ["graph-pes>=0.0.34,<=0.2.0", "mace-torch>=0.3.12"] +graphpes = ["graph-pes>=0.1", "mace-torch>=0.3.12"] nequip = ["nequip>=0.12.0"] fairchem = ["fairchem-core>=2.7"] docs = [ diff --git a/torch_sim/models/graphpes.py b/torch_sim/models/graphpes.py index 188a002d..127bf757 100644 --- a/torch_sim/models/graphpes.py +++ b/torch_sim/models/graphpes.py @@ -85,7 +85,10 @@ def state_to_atomic_graph(state: ts.SimState, cutoff: torch.Tensor) -> AtomicGra neighbour_cell_offsets=shifts, properties={}, cutoff=cutoff.item(), - other={}, + other={ + "total_charge": torch.tensor(0.0).to(state.device), + "total_spin": torch.tensor(0.0).to(state.device), + }, ) graphs.append(atomic_graph)