fix the bug with metatensor.torch.sort

python/metatensor-operations/metatensor/operations/_dispatch.py

@@ -1,10 +1,10 @@
 import re
 import warnings
-from typing import List, Optional, Union
+from typing import List, Optional, Tuple, Union
 
 import numpy as np
 
-from ._backend import torch_jit_is_scripting
+from ._backend import torch_jit_is_scripting, torch_jit_script
 
 
 def parse_version(version):
@@ -124,13 +124,139 @@ def argsort_labels_values(labels_values, reverse: bool = False):
  :return: indices corresponding to the sorted values in ``labels_values``
  """
  if isinstance(labels_values, TorchTensor):
- # torchscript does not support sorted for List[List[int]]
- # so we temporary do this trick. this will be fixed with issue #366
- max_int = torch.max(labels_values)
- idx = torch.sum(
- max_int ** torch.arange(labels_values.shape[1]) * labels_values, dim=1
- )
- return torch.argsort(idx, dim=-1, descending=reverse)
+ if labels_values.shape[1] == 1:
+ # Index is appended at the end to get
+ # the indices corresponding to the
+ # sorted values. Because we append the indices at
+ # the end and since metadata is unique, we do not affect
+ # the sorted order. Using `torch.argsort` is not an option
+ # because only on Tensors and sorting a Tensor is
+ # different than sorting a List(Tuple)
+ data = [(int(row[0]), i) for i, row in enumerate(labels_values)]
+ return torch.tensor(
+ [i[-1] for i in sort_list_2(data, reverse=reverse)],
+ dtype=torch.int64,
+ device=labels_values.device,
+ )
+ if labels_values.shape[1] == 2:
+ data = [
+ (int(row[0]), int(row[1]), i) for i, row in enumerate(labels_values)
+ ]
+ return torch.tensor(
+ [i[-1] for i in sort_list_3(data, reverse=reverse)],
+ dtype=torch.int64,
+ device=labels_values.device,
+ )
+ if labels_values.shape[1] == 3:
+ data = [
+ (int(row[0]), int(row[1]), int(row[2]), i)
+ for i, row in enumerate(labels_values)
+ ]
+ return torch.tensor(
+ [i[-1] for i in sort_list_4(data, reverse=reverse)],
+ dtype=torch.int64,
+ device=labels_values.device,
+ )
+ if labels_values.shape[1] == 4:
+ data = [
+ (int(row[0]), int(row[1]), int(row[2]), int(row[3]), i)
+ for i, row in enumerate(labels_values)
+ ]
+ return torch.tensor(
+ [i[-1] for i in sort_list_5(data, reverse=reverse)],
+ dtype=torch.int64,
+ device=labels_values.device,
+ )
+ if labels_values.shape[1] == 5:
+ data = [
+ (int(row[0]), int(row[1]), int(row[2]), int(row[3]), int(row[4]), i)
+ for i, row in enumerate(labels_values)
+ ]
+ return torch.tensor(
+ [i[-1] for i in sort_list_6(data, reverse=reverse)],
+ dtype=torch.int64,
+ device=labels_values.device,
+ )
+ if labels_values.shape[1] == 6:
+ data = [
+ (
+ int(row[0]),
+ int(row[1]),
+ int(row[2]),
+ int(row[3]),
+ int(row[4]),
+ int(row[5]),
+ i,
+ )
+ for i, row in enumerate(labels_values)
+ ]
+ return torch.tensor(
+ [i[-1] for i in sort_list_7(data, reverse=reverse)],
+ dtype=torch.int64,
+ device=labels_values.device,
+ )
+ if labels_values.shape[1] == 7:
+ data = [
+ (
+ int(row[0]),
+ int(row[1]),
+ int(row[2]),
+ int(row[3]),
+ int(row[4]),
+ int(row[5]),
+ int(row[6]),
+ i,
+ )
+ for i, row in enumerate(labels_values)
+ ]
+ return torch.tensor(
+ [i[-1] for i in sort_list_8(data, reverse=reverse)],
+ dtype=torch.int64,
+ device=labels_values.device,
+ )
+ if labels_values.shape[1] == 8:
+ data = [
+ (
+ int(row[0]),
+ int(row[1]),
+ int(row[2]),
+ int(row[3]),
+ int(row[4]),
+ int(row[5]),
+ int(row[6]),
+ int(row[7]),
+ i,
+ )
+ for i, row in enumerate(labels_values)
+ ]
+ return torch.tensor(
+ [i[-1] for i in sort_list_9(data, reverse=reverse)],
+ dtype=torch.int64,
+ device=labels_values.device,
+ )
+ if labels_values.shape[1] == 9:
+ data = [
+ (
+ int(row[0]),
+ int(row[1]),
+ int(row[2]),
+ int(row[3]),
+ int(row[4]),
+ int(row[5]),
+ int(row[6]),
+ int(row[7]),
+ int(row[8]),
+ i,
+ )
+ for i, row in enumerate(labels_values)
+ ]
+ return torch.tensor(
+ [i[-1] for i in sort_list_10(data, reverse=reverse)],
+ dtype=torch.int64,
+ device=labels_values.device,
+ )
+ else:
+ raise Exception("labels_values.shape[1]> 9 is not supported")
  elif isinstance(labels_values, np.ndarray):
  # Index is appended at the end to get the indices corresponding to the
  # sorted values. Because we append the indices at the end and since metadata
@@ -756,3 +882,104 @@ def zeros_like(array, shape: Optional[List[int]] = None, requires_grad: bool = F
  return np.zeros_like(array, shape=shape, subok=False)
  else:
  raise TypeError(UNKNOWN_ARRAY_TYPE)
+
+
+@torch_jit_script
+def sort_list_2(
+ data: List[Tuple[int, int]], reverse: bool = False
+) -> List[Tuple[int, int]]:
+ # Using the `reverse` flag of sorted does not work with TorchScript
+ if reverse:
+ return list(sorted(data))[::-1]
+ else:
+ return list(sorted(data))
+
+
+@torch_jit_script
+def sort_list_3(
+ data: List[Tuple[int, int, int]], reverse: bool = False
+) -> List[Tuple[int, int, int]]:
+ # Using the `reverse` flag of sorted does not work with TorchScript
+ if reverse:
+ return list(sorted(data))[::-1]
+ else:
+ return list(sorted(data))
+
+
+@torch_jit_script
+def sort_list_4(
+ data: List[Tuple[int, int, int, int]], reverse: bool = False
+) -> List[Tuple[int, int, int, int]]:
+ # Using the `reverse` flag of sorted does not work with TorchScript
+ if reverse:
+ return list(sorted(data))[::-1]
+ else:
+ return list(sorted(data))
+
+
+@torch_jit_script
+def sort_list_5(
+ data: List[Tuple[int, int, int, int, int]], reverse: bool = False
+) -> List[Tuple[int, int, int, int, int]]:
+ # Using the `reverse` flag of sorted does not work with TorchScript
+ if reverse:
+ return list(sorted(data))[::-1]
+ else:
+ return list(sorted(data))
+
+
+@torch_jit_script
+def sort_list_6(
+ data: List[Tuple[int, int, int, int, int, int]], reverse: bool = False
+) -> List[Tuple[int, int, int, int, int, int]]:
+ # Using the `reverse` flag of sorted does not work with TorchScript
+ if reverse:
+ return list(sorted(data))[::-1]
+ else:
+ return list(sorted(data))
+
+
+@torch_jit_script
+def sort_list_7(
+ data: List[Tuple[int, int, int, int, int, int, int]], reverse: bool = False
+) -> List[Tuple[int, int, int, int, int, int, int]]:
+ # Using the `reverse` flag of sorted does not work with TorchScript
+ if reverse:
+ return list(sorted(data))[::-1]
+ else:
+ return list(sorted(data))
+
+
+@torch_jit_script
+def sort_list_8(
+ data: List[Tuple[int, int, int, int, int, int, int, int]], reverse: bool = False
+) -> List[Tuple[int, int, int, int, int, int, int, int]]:
+ # Using the `reverse` flag of sorted does not work with TorchScript
+ if reverse:
+ return list(sorted(data))[::-1]
+ else:
+ return list(sorted(data))
+
+
+@torch_jit_script
+def sort_list_9(
+ data: List[Tuple[int, int, int, int, int, int, int, int, int]],
+ reverse: bool = False,
+) -> List[Tuple[int, int, int, int, int, int, int, int, int]]:
+ # Using the `reverse` flag of sorted does not work with TorchScript
+ if reverse:
+ return list(sorted(data))[::-1]
+ else:
+ return list(sorted(data))
+
+
+@torch_jit_script
+def sort_list_10(
+ data: List[Tuple[int, int, int, int, int, int, int, int, int, int]],
+ reverse: bool = False,
+) -> List[Tuple[int, int, int, int, int, int, int, int, int, int]]:
+ # Using the `reverse` flag of sorted does not work with TorchScript
+ if reverse:
+ return list(sorted(data))[::-1]
+ else:
+ return list(sorted(data))