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Jul 23, 2025
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Import metatensor.torch as mts #675

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ee97a4e
Import metatensor.torch as mts
Luthaf Jul 14, 2025
a49e613
Do not mix and match metatensor-core and metatensor-torch in gap
Luthaf Jul 14, 2025
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6 changes: 3 additions & 3 deletions src/metatrain/deprecated/pet/model.py
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
from typing import Any, Dict, List, Literal, Optional

import metatensor.torch
import metatensor.torch as mts
import torch
from metatensor.torch import Labels, TensorBlock, TensorMap
from metatomic.torch import (
Expand Down Expand Up @@ -219,7 +219,7 @@ def forward(
values=predictions,
)
if selected_atoms is not None:
block = metatensor.torch.slice_block(block, "samples", selected_atoms)
block = mts.slice_block(block, "samples", selected_atoms)
output_tmap = TensorMap(keys=empty_labels, blocks=[block])
if not outputs[output_name].per_atom:
output_tmap = sum_over_atoms(output_tmap)
Expand All @@ -238,7 +238,7 @@ def forward(
selected_atoms,
)
for output_name in additive_contributions:
output_quantities[output_name] = metatensor.torch.add(
output_quantities[output_name] = mts.add(
output_quantities[output_name],
additive_contributions[output_name],
)
Expand Down
6 changes: 3 additions & 3 deletions src/metatrain/experimental/nanopet/model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@
from math import prod
from typing import Any, Dict, List, Literal, Optional

import metatensor.torch
import metatensor.torch as mts
import torch
from metatensor.torch import Labels, TensorBlock, TensorMap
from metatomic.torch import (
Expand Down Expand Up @@ -517,7 +517,7 @@ def forward(

if selected_atoms is not None:
for output_name, tmap in atomic_properties_tmap_dict.items():
atomic_properties_tmap_dict[output_name] = metatensor.torch.slice(
atomic_properties_tmap_dict[output_name] = mts.slice(
tmap, axis="samples", selection=selected_atoms
)

Expand All @@ -541,7 +541,7 @@ def forward(
selected_atoms,
)
for name in additive_contributions:
return_dict[name] = metatensor.torch.add(
return_dict[name] = mts.add(
return_dict[name],
additive_contributions[name],
)
Expand Down
12 changes: 4 additions & 8 deletions src/metatrain/experimental/nanopet/tests/test_functionality.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
import metatensor.torch
import metatensor.torch as mts
import pytest
import torch
from jsonschema.exceptions import ValidationError
Expand Down Expand Up @@ -152,7 +152,7 @@ def test_prediction_subset_atoms():
system_far_away_dimer, model.requested_neighbor_lists()
)

selection_labels = metatensor.torch.Labels(
selection_labels = mts.Labels(
names=["system", "atom"],
values=torch.tensor([[0, 0], [0, 2], [0, 3]]),
)
Expand All @@ -168,13 +168,9 @@ def test_prediction_subset_atoms():
selected_atoms=selection_labels,
)

assert not metatensor.torch.allclose(
energy_monomer["energy"], energy_dimer["energy"]
)
assert not mts.allclose(energy_monomer["energy"], energy_dimer["energy"])

assert metatensor.torch.allclose(
energy_monomer["energy"], energy_monomer_in_dimer["energy"]
)
assert mts.allclose(energy_monomer["energy"], energy_monomer_in_dimer["energy"])

torch.set_default_dtype(default_dtype_before)

Expand Down
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