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Add a heat flux wrapper #144

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Add a heat flux wrapper #144

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c72cb46
Add a prototype of the heat flux wrapper
GardevoirX Jan 26, 2026
de08a2c
Add documentations and agent-generated tests
GardevoirX Feb 2, 2026
d684615
More documentations and tests
GardevoirX Feb 3, 2026
33d2afb
Minor
GardevoirX Feb 4, 2026
951bf64
Add `HardyHeatFluxWrapper` for comparison
GardevoirX Feb 7, 2026
2430d1c
Fix bugs in non-orthogonal boxes
GardevoirX Feb 10, 2026
153ce9f
Update tests
GardevoirX Feb 12, 2026
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1 change: 1 addition & 0 deletions metatomic-torch/src/model.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1141,6 +1141,7 @@ static std::map<std::string, Quantity> KNOWN_QUANTITIES = {
{"A/fs", 1e1},
{"m/s", 1e6},
{"nm/ps", 1e3},
{"(eV/u)^(1/2)", 101.80506},
}, {
// alternative names
}}},
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11 changes: 7 additions & 4 deletions python/metatomic_torch/metatomic/torch/ase_calculator.py
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Expand Up @@ -65,7 +65,7 @@ def _get_charges(atoms: ase.Atoms) -> np.ndarray:
"velocities": {
"quantity": "velocity",
"getter": ase.Atoms.get_velocities,
"unit": "nm/fs",
"unit": "(eV/u)^(1/2)",
},
"charges": {
"quantity": "charge",
Expand Down Expand Up @@ -99,6 +99,10 @@ def _get_charges(atoms: ase.Atoms) -> np.ndarray:
},
}

IMPLEMENTED_PROPERTIES = [
"heat_flux",
]


class MetatomicCalculator(ase.calculators.calculator.Calculator):
"""
Expand Down Expand Up @@ -318,7 +322,7 @@ def __init__(

# We do our own check to verify if a property is implemented in `calculate()`,
# so we pretend to be able to compute all properties ASE knows about.
self.implemented_properties = ALL_ASE_PROPERTIES
self.implemented_properties = ALL_ASE_PROPERTIES + IMPLEMENTED_PROPERTIES

self.additional_outputs: Dict[str, TensorMap] = {}
"""
Expand Down Expand Up @@ -1019,8 +1023,7 @@ def _get_ase_input(
tensor.set_info("quantity", infos["quantity"])
tensor.set_info("unit", infos["unit"])

tensor.to(dtype=dtype, device=device)
return tensor
return tensor.to(dtype=dtype, device=device)


def _ase_to_torch_data(atoms, dtype, device):
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