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Deprecate pbc_wrap_general #305

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Merged
merged 6 commits into from
Oct 26, 2025
Merged

Deprecate pbc_wrap_general #305

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a1b9c75
rm pbc wrap general
curtischong Oct 25, 2025
648cc66
fix test
curtischong Oct 25, 2025
7385ff3
add back function but make it deprecated
curtischong Oct 25, 2025
70eef57
simplify function
curtischong Oct 25, 2025
9f539a8
add back original implementation
curtischong Oct 25, 2025
2d8db0d
fix lint
curtischong Oct 25, 2025
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9 changes: 3 additions & 6 deletions tests/test_transforms.py
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Original file line number Diff line number Diff line change
Expand Up @@ -318,15 +318,12 @@ def test_pbc_wrap_batched_triclinic() -> None:
)
batch = torch.tensor([0, 1], device=DEVICE)

# Stack the cells for batched processing
cell = torch.stack([cell1, cell2])

# Apply wrapping
wrapped = ft.pbc_wrap_batched(positions, cell=cell, system_idx=batch)

# Calculate expected result for first atom (using original algorithm for verification)
expected1 = ft.pbc_wrap_general(positions[0:1], cell1)
expected2 = ft.pbc_wrap_general(positions[1:2], cell2)
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@curtischong curtischong Oct 25, 2025 •
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changing this test to wrap_positions removes our last dependence on the wrap_positions function in our codebase

# Calculate expected results by wrapping each system independently
expected1 = ft.wrap_positions(positions[0:1], cell1.T)
expected2 = ft.wrap_positions(positions[1:2], cell2.T)

# Verify results match the expected values
assert torch.allclose(wrapped[0:1], expected1, atol=1e-6)
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2 changes: 2 additions & 0 deletions torch_sim/transforms.py
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Expand Up @@ -10,6 +10,7 @@

import torch
from torch.types import _dtype
from typing_extensions import deprecated


def get_fractional_coordinates(
Expand Down Expand Up @@ -110,6 +111,7 @@ def inverse_box(box: torch.Tensor) -> torch.Tensor:
raise ValueError(f"Box must be either: a scalar, a vector, or a matrix. Found {box}.")


@deprecated("Use wrap_positions instead")
def pbc_wrap_general(
positions: torch.Tensor, lattice_vectors: torch.Tensor
) -> torch.Tensor:
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