featomic-torch 0.7.0__py3-none-macosx_11_0_arm64.whl → 0.7.2__py3-none-macosx_11_0_arm64.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (60) hide show
  1. featomic/torch/_build_versions.py +1 -1
  2. featomic/torch/clebsch_gordan.py +1 -1
  3. featomic/torch/torch-2.3/include/featomic/torch/autograd.hpp +1 -1
  4. featomic/torch/torch-2.3/include/featomic/torch/calculator.hpp +3 -3
  5. featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  6. featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-config.cmake +1 -1
  7. featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  8. featomic/torch/torch-2.3/lib/libfeatomic_torch.dylib +0 -0
  9. featomic/torch/torch-2.4/include/featomic/torch/autograd.hpp +1 -1
  10. featomic/torch/torch-2.4/include/featomic/torch/calculator.hpp +3 -3
  11. featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  12. featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-config.cmake +1 -1
  13. featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  14. featomic/torch/torch-2.4/lib/libfeatomic_torch.dylib +0 -0
  15. featomic/torch/torch-2.5/include/featomic/torch/autograd.hpp +1 -1
  16. featomic/torch/torch-2.5/include/featomic/torch/calculator.hpp +3 -3
  17. featomic/torch/torch-2.5/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  18. featomic/torch/torch-2.5/lib/cmake/featomic_torch/featomic_torch-config.cmake +1 -1
  19. featomic/torch/torch-2.5/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  20. featomic/torch/torch-2.5/lib/libfeatomic_torch.dylib +0 -0
  21. featomic/torch/torch-2.6/include/featomic/torch/autograd.hpp +1 -1
  22. featomic/torch/torch-2.6/include/featomic/torch/calculator.hpp +3 -3
  23. featomic/torch/torch-2.6/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  24. featomic/torch/torch-2.6/lib/cmake/featomic_torch/featomic_torch-config.cmake +1 -1
  25. featomic/torch/torch-2.6/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  26. featomic/torch/torch-2.6/lib/libfeatomic_torch.dylib +0 -0
  27. featomic/torch/torch-2.7/include/featomic/torch/autograd.hpp +1 -1
  28. featomic/torch/torch-2.7/include/featomic/torch/calculator.hpp +3 -3
  29. featomic/torch/torch-2.7/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  30. featomic/torch/torch-2.7/lib/cmake/featomic_torch/featomic_torch-config.cmake +2 -2
  31. featomic/torch/torch-2.7/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  32. featomic/torch/torch-2.7/lib/libfeatomic_torch.dylib +0 -0
  33. featomic/torch/{torch-2.1 → torch-2.8}/include/featomic/torch/autograd.hpp +1 -1
  34. featomic/torch/{torch-2.2 → torch-2.8}/include/featomic/torch/calculator.hpp +3 -3
  35. featomic/torch/{torch-2.2 → torch-2.8}/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  36. featomic/torch/{torch-2.1 → torch-2.8}/lib/cmake/featomic_torch/featomic_torch-config.cmake +3 -3
  37. featomic/torch/{torch-2.1 → torch-2.8}/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  38. featomic/torch/torch-2.8/lib/libfeatomic_torch.dylib +0 -0
  39. featomic/torch/{torch-2.2 → torch-2.9}/include/featomic/torch/autograd.hpp +1 -1
  40. featomic/torch/{torch-2.1 → torch-2.9}/include/featomic/torch/calculator.hpp +3 -3
  41. featomic/torch/{torch-2.1 → torch-2.9}/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  42. featomic/torch/{torch-2.2 → torch-2.9}/lib/cmake/featomic_torch/featomic_torch-config.cmake +3 -3
  43. featomic/torch/{torch-2.2 → torch-2.9}/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  44. featomic/torch/torch-2.9/lib/libfeatomic_torch.dylib +0 -0
  45. {featomic_torch-0.7.0.dist-info → featomic_torch-0.7.2.dist-info}/METADATA +6 -6
  46. {featomic_torch-0.7.0.dist-info → featomic_torch-0.7.2.dist-info}/RECORD +58 -58
  47. {featomic_torch-0.7.0.dist-info → featomic_torch-0.7.2.dist-info}/WHEEL +1 -1
  48. featomic/torch/torch-2.1/lib/libfeatomic_torch.dylib +0 -0
  49. featomic/torch/torch-2.2/lib/libfeatomic_torch.dylib +0 -0
  50. /featomic/torch/{torch-2.1 → torch-2.8}/include/featomic/torch/exports.h +0 -0
  51. /featomic/torch/{torch-2.1 → torch-2.8}/include/featomic/torch/system.hpp +0 -0
  52. /featomic/torch/{torch-2.1 → torch-2.8}/include/featomic/torch.hpp +0 -0
  53. /featomic/torch/{torch-2.1 → torch-2.8}/lib/cmake/featomic_torch/featomic_torch-targets-release.cmake +0 -0
  54. /featomic/torch/{torch-2.2 → torch-2.9}/include/featomic/torch/exports.h +0 -0
  55. /featomic/torch/{torch-2.2 → torch-2.9}/include/featomic/torch/system.hpp +0 -0
  56. /featomic/torch/{torch-2.2 → torch-2.9}/include/featomic/torch.hpp +0 -0
  57. /featomic/torch/{torch-2.2 → torch-2.9}/lib/cmake/featomic_torch/featomic_torch-targets-release.cmake +0 -0
  58. {featomic_torch-0.7.0.dist-info → featomic_torch-0.7.2.dist-info}/licenses/AUTHORS +0 -0
  59. {featomic_torch-0.7.0.dist-info → featomic_torch-0.7.2.dist-info}/licenses/LICENSE +0 -0
  60. {featomic_torch-0.7.0.dist-info → featomic_torch-0.7.2.dist-info}/top_level.txt +0 -0
@@ -2,4 +2,4 @@
2
2
 
3
3
 
4
4
  # version of featomic used when compiling this package
5
- BUILD_FEATOMIC_VERSION = '0.6.1'
5
+ BUILD_FEATOMIC_VERSION = '0.6.4'
@@ -6,7 +6,7 @@ from typing import Any
6
6
  import metatensor.torch
7
7
  import torch
8
8
 
9
- import featomic.utils
9
+ import featomic.clebsch_gordan
10
10
 
11
11
  from .calculator_base import CalculatorModule
12
12
  from .system import System
@@ -41,7 +41,7 @@ public:
41
41
  torch::Tensor all_positions,
42
42
  torch::Tensor all_cells,
43
43
  torch::IValue systems_start,
44
- metatensor_torch::TorchTensorBlock block
44
+ metatensor_torch::TensorBlock block
45
45
  );
46
46
 
47
47
  /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs
@@ -100,7 +100,7 @@ public:
100
100
  }
101
101
 
102
102
  /// Run a calculation for the given `systems` using the given options.
103
- metatensor_torch::TorchTensorMap compute(
103
+ metatensor_torch::TensorMap compute(
104
104
  std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
@@ -123,9 +123,9 @@ private:
123
123
  /// contain `"cell"` gradients.
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
- metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
126
+ metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
127
  std::vector<metatomic_torch::System> systems,
128
- metatensor_torch::TorchTensorMap precomputed,
128
+ metatensor_torch::TensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
131
131
 
@@ -10,13 +10,13 @@
10
10
  # The variable CVF_VERSION must be set before calling configure_file().
11
11
 
12
12
 
13
- set(PACKAGE_VERSION "0.7.0")
13
+ set(PACKAGE_VERSION "0.7.2")
14
14
 
15
15
  if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
16
16
  set(PACKAGE_VERSION_COMPATIBLE FALSE)
17
17
  else()
18
18
 
19
- if("0.7.0" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.2" MATCHES "^([0-9]+)\\.([0-9]+)")
20
20
  set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
21
21
  set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
22
22
 
@@ -27,7 +27,7 @@ else()
27
27
  string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
28
28
  endif()
29
29
  else()
30
- set(CVF_VERSION_MAJOR "0.7.0")
30
+ set(CVF_VERSION_MAJOR "0.7.2")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,7 +5,7 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
5
5
  find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
6
6
 
7
7
  # use the same version for metatensor_torch as the main CMakeLists.txt
8
- set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
11
  # use the same version for metatomic_torch as the main CMakeLists.txt
@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
7
7
  message(FATAL_ERROR "CMake >= 2.8.12 required")
8
8
  endif()
9
9
  cmake_policy(PUSH)
10
- cmake_policy(VERSION 2.8.12...3.30)
10
+ cmake_policy(VERSION 2.8.12...4.0)
11
11
  #----------------------------------------------------------------
12
12
  # Generated CMake target import file.
13
13
  #----------------------------------------------------------------
@@ -41,7 +41,7 @@ public:
41
41
  torch::Tensor all_positions,
42
42
  torch::Tensor all_cells,
43
43
  torch::IValue systems_start,
44
- metatensor_torch::TorchTensorBlock block
44
+ metatensor_torch::TensorBlock block
45
45
  );
46
46
 
47
47
  /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs
@@ -100,7 +100,7 @@ public:
100
100
  }
101
101
 
102
102
  /// Run a calculation for the given `systems` using the given options.
103
- metatensor_torch::TorchTensorMap compute(
103
+ metatensor_torch::TensorMap compute(
104
104
  std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
@@ -123,9 +123,9 @@ private:
123
123
  /// contain `"cell"` gradients.
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
- metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
126
+ metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
127
  std::vector<metatomic_torch::System> systems,
128
- metatensor_torch::TorchTensorMap precomputed,
128
+ metatensor_torch::TensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
131
131
 
@@ -10,13 +10,13 @@
10
10
  # The variable CVF_VERSION must be set before calling configure_file().
11
11
 
12
12
 
13
- set(PACKAGE_VERSION "0.7.0")
13
+ set(PACKAGE_VERSION "0.7.2")
14
14
 
15
15
  if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
16
16
  set(PACKAGE_VERSION_COMPATIBLE FALSE)
17
17
  else()
18
18
 
19
- if("0.7.0" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.2" MATCHES "^([0-9]+)\\.([0-9]+)")
20
20
  set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
21
21
  set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
22
22
 
@@ -27,7 +27,7 @@ else()
27
27
  string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
28
28
  endif()
29
29
  else()
30
- set(CVF_VERSION_MAJOR "0.7.0")
30
+ set(CVF_VERSION_MAJOR "0.7.2")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,7 +5,7 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
5
5
  find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
6
6
 
7
7
  # use the same version for metatensor_torch as the main CMakeLists.txt
8
- set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
11
  # use the same version for metatomic_torch as the main CMakeLists.txt
@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
7
7
  message(FATAL_ERROR "CMake >= 2.8.12 required")
8
8
  endif()
9
9
  cmake_policy(PUSH)
10
- cmake_policy(VERSION 2.8.12...3.30)
10
+ cmake_policy(VERSION 2.8.12...4.0)
11
11
  #----------------------------------------------------------------
12
12
  # Generated CMake target import file.
13
13
  #----------------------------------------------------------------
@@ -41,7 +41,7 @@ public:
41
41
  torch::Tensor all_positions,
42
42
  torch::Tensor all_cells,
43
43
  torch::IValue systems_start,
44
- metatensor_torch::TorchTensorBlock block
44
+ metatensor_torch::TensorBlock block
45
45
  );
46
46
 
47
47
  /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs
@@ -100,7 +100,7 @@ public:
100
100
  }
101
101
 
102
102
  /// Run a calculation for the given `systems` using the given options.
103
- metatensor_torch::TorchTensorMap compute(
103
+ metatensor_torch::TensorMap compute(
104
104
  std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
@@ -123,9 +123,9 @@ private:
123
123
  /// contain `"cell"` gradients.
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
- metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
126
+ metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
127
  std::vector<metatomic_torch::System> systems,
128
- metatensor_torch::TorchTensorMap precomputed,
128
+ metatensor_torch::TensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
131
131
 
@@ -10,13 +10,13 @@
10
10
  # The variable CVF_VERSION must be set before calling configure_file().
11
11
 
12
12
 
13
- set(PACKAGE_VERSION "0.7.0")
13
+ set(PACKAGE_VERSION "0.7.2")
14
14
 
15
15
  if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
16
16
  set(PACKAGE_VERSION_COMPATIBLE FALSE)
17
17
  else()
18
18
 
19
- if("0.7.0" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.2" MATCHES "^([0-9]+)\\.([0-9]+)")
20
20
  set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
21
21
  set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
22
22
 
@@ -27,7 +27,7 @@ else()
27
27
  string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
28
28
  endif()
29
29
  else()
30
- set(CVF_VERSION_MAJOR "0.7.0")
30
+ set(CVF_VERSION_MAJOR "0.7.2")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,7 +5,7 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
5
5
  find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
6
6
 
7
7
  # use the same version for metatensor_torch as the main CMakeLists.txt
8
- set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
11
  # use the same version for metatomic_torch as the main CMakeLists.txt
@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
7
7
  message(FATAL_ERROR "CMake >= 2.8.12 required")
8
8
  endif()
9
9
  cmake_policy(PUSH)
10
- cmake_policy(VERSION 2.8.12...3.30)
10
+ cmake_policy(VERSION 2.8.12...4.0)
11
11
  #----------------------------------------------------------------
12
12
  # Generated CMake target import file.
13
13
  #----------------------------------------------------------------
@@ -41,7 +41,7 @@ public:
41
41
  torch::Tensor all_positions,
42
42
  torch::Tensor all_cells,
43
43
  torch::IValue systems_start,
44
- metatensor_torch::TorchTensorBlock block
44
+ metatensor_torch::TensorBlock block
45
45
  );
46
46
 
47
47
  /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs
@@ -100,7 +100,7 @@ public:
100
100
  }
101
101
 
102
102
  /// Run a calculation for the given `systems` using the given options.
103
- metatensor_torch::TorchTensorMap compute(
103
+ metatensor_torch::TensorMap compute(
104
104
  std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
@@ -123,9 +123,9 @@ private:
123
123
  /// contain `"cell"` gradients.
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
- metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
126
+ metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
127
  std::vector<metatomic_torch::System> systems,
128
- metatensor_torch::TorchTensorMap precomputed,
128
+ metatensor_torch::TensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
131
131
 
@@ -10,13 +10,13 @@
10
10
  # The variable CVF_VERSION must be set before calling configure_file().
11
11
 
12
12
 
13
- set(PACKAGE_VERSION "0.7.0")
13
+ set(PACKAGE_VERSION "0.7.2")
14
14
 
15
15
  if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
16
16
  set(PACKAGE_VERSION_COMPATIBLE FALSE)
17
17
  else()
18
18
 
19
- if("0.7.0" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.2" MATCHES "^([0-9]+)\\.([0-9]+)")
20
20
  set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
21
21
  set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
22
22
 
@@ -27,7 +27,7 @@ else()
27
27
  string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
28
28
  endif()
29
29
  else()
30
- set(CVF_VERSION_MAJOR "0.7.0")
30
+ set(CVF_VERSION_MAJOR "0.7.2")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,7 +5,7 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
5
5
  find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
6
6
 
7
7
  # use the same version for metatensor_torch as the main CMakeLists.txt
8
- set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
11
  # use the same version for metatomic_torch as the main CMakeLists.txt
@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
7
7
  message(FATAL_ERROR "CMake >= 2.8.12 required")
8
8
  endif()
9
9
  cmake_policy(PUSH)
10
- cmake_policy(VERSION 2.8.12...3.30)
10
+ cmake_policy(VERSION 2.8.12...4.0)
11
11
  #----------------------------------------------------------------
12
12
  # Generated CMake target import file.
13
13
  #----------------------------------------------------------------
@@ -41,7 +41,7 @@ public:
41
41
  torch::Tensor all_positions,
42
42
  torch::Tensor all_cells,
43
43
  torch::IValue systems_start,
44
- metatensor_torch::TorchTensorBlock block
44
+ metatensor_torch::TensorBlock block
45
45
  );
46
46
 
47
47
  /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs
@@ -100,7 +100,7 @@ public:
100
100
  }
101
101
 
102
102
  /// Run a calculation for the given `systems` using the given options.
103
- metatensor_torch::TorchTensorMap compute(
103
+ metatensor_torch::TensorMap compute(
104
104
  std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
@@ -123,9 +123,9 @@ private:
123
123
  /// contain `"cell"` gradients.
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
- metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
126
+ metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
127
  std::vector<metatomic_torch::System> systems,
128
- metatensor_torch::TorchTensorMap precomputed,
128
+ metatensor_torch::TensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
131
131
 
@@ -10,13 +10,13 @@
10
10
  # The variable CVF_VERSION must be set before calling configure_file().
11
11
 
12
12
 
13
- set(PACKAGE_VERSION "0.7.0")
13
+ set(PACKAGE_VERSION "0.7.2")
14
14
 
15
15
  if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
16
16
  set(PACKAGE_VERSION_COMPATIBLE FALSE)
17
17
  else()
18
18
 
19
- if("0.7.0" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.2" MATCHES "^([0-9]+)\\.([0-9]+)")
20
20
  set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
21
21
  set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
22
22
 
@@ -27,7 +27,7 @@ else()
27
27
  string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
28
28
  endif()
29
29
  else()
30
- set(CVF_VERSION_MAJOR "0.7.0")
30
+ set(CVF_VERSION_MAJOR "0.7.2")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,7 +5,7 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
5
5
  find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
6
6
 
7
7
  # use the same version for metatensor_torch as the main CMakeLists.txt
8
- set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
11
  # use the same version for metatomic_torch as the main CMakeLists.txt
@@ -14,7 +14,7 @@ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED
14
14
 
15
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
16
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
17
- set(BUILD_TORCH_VERSION 2.7.0)
17
+ set(BUILD_TORCH_VERSION 2.7.1)
18
18
  set(BUILD_TORCH_MAJOR 2)
19
19
  set(BUILD_TORCH_MINOR 7)
20
20
 
@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
7
7
  message(FATAL_ERROR "CMake >= 2.8.12 required")
8
8
  endif()
9
9
  cmake_policy(PUSH)
10
- cmake_policy(VERSION 2.8.12...3.30)
10
+ cmake_policy(VERSION 2.8.12...4.0)
11
11
  #----------------------------------------------------------------
12
12
  # Generated CMake target import file.
13
13
  #----------------------------------------------------------------
@@ -41,7 +41,7 @@ public:
41
41
  torch::Tensor all_positions,
42
42
  torch::Tensor all_cells,
43
43
  torch::IValue systems_start,
44
- metatensor_torch::TorchTensorBlock block
44
+ metatensor_torch::TensorBlock block
45
45
  );
46
46
 
47
47
  /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs
@@ -100,7 +100,7 @@ public:
100
100
  }
101
101
 
102
102
  /// Run a calculation for the given `systems` using the given options.
103
- metatensor_torch::TorchTensorMap compute(
103
+ metatensor_torch::TensorMap compute(
104
104
  std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
@@ -123,9 +123,9 @@ private:
123
123
  /// contain `"cell"` gradients.
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
- metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
126
+ metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
127
  std::vector<metatomic_torch::System> systems,
128
- metatensor_torch::TorchTensorMap precomputed,
128
+ metatensor_torch::TensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
131
131
 
@@ -10,13 +10,13 @@
10
10
  # The variable CVF_VERSION must be set before calling configure_file().
11
11
 
12
12
 
13
- set(PACKAGE_VERSION "0.7.0")
13
+ set(PACKAGE_VERSION "0.7.2")
14
14
 
15
15
  if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
16
16
  set(PACKAGE_VERSION_COMPATIBLE FALSE)
17
17
  else()
18
18
 
19
- if("0.7.0" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.2" MATCHES "^([0-9]+)\\.([0-9]+)")
20
20
  set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
21
21
  set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
22
22
 
@@ -27,7 +27,7 @@ else()
27
27
  string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
28
28
  endif()
29
29
  else()
30
- set(CVF_VERSION_MAJOR "0.7.0")
30
+ set(CVF_VERSION_MAJOR "0.7.2")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,7 +5,7 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
5
5
  find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
6
6
 
7
7
  # use the same version for metatensor_torch as the main CMakeLists.txt
8
- set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
11
  # use the same version for metatomic_torch as the main CMakeLists.txt
@@ -14,9 +14,9 @@ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED
14
14
 
15
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
16
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
17
- set(BUILD_TORCH_VERSION 2.1.2)
17
+ set(BUILD_TORCH_VERSION 2.8.0)
18
18
  set(BUILD_TORCH_MAJOR 2)
19
- set(BUILD_TORCH_MINOR 1)
19
+ set(BUILD_TORCH_MINOR 8)
20
20
 
21
21
  find_package(Torch ${BUILD_TORCH_VERSION} REQUIRED)
22
22
 
@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
7
7
  message(FATAL_ERROR "CMake >= 2.8.12 required")
8
8
  endif()
9
9
  cmake_policy(PUSH)
10
- cmake_policy(VERSION 2.8.12...3.30)
10
+ cmake_policy(VERSION 2.8.12...4.0)
11
11
  #----------------------------------------------------------------
12
12
  # Generated CMake target import file.
13
13
  #----------------------------------------------------------------
@@ -41,7 +41,7 @@ public:
41
41
  torch::Tensor all_positions,
42
42
  torch::Tensor all_cells,
43
43
  torch::IValue systems_start,
44
- metatensor_torch::TorchTensorBlock block
44
+ metatensor_torch::TensorBlock block
45
45
  );
46
46
 
47
47
  /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs
@@ -100,7 +100,7 @@ public:
100
100
  }
101
101
 
102
102
  /// Run a calculation for the given `systems` using the given options.
103
- metatensor_torch::TorchTensorMap compute(
103
+ metatensor_torch::TensorMap compute(
104
104
  std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
@@ -123,9 +123,9 @@ private:
123
123
  /// contain `"cell"` gradients.
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
- metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
126
+ metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
127
  std::vector<metatomic_torch::System> systems,
128
- metatensor_torch::TorchTensorMap precomputed,
128
+ metatensor_torch::TensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
131
131
 
@@ -10,13 +10,13 @@
10
10
  # The variable CVF_VERSION must be set before calling configure_file().
11
11
 
12
12
 
13
- set(PACKAGE_VERSION "0.7.0")
13
+ set(PACKAGE_VERSION "0.7.2")
14
14
 
15
15
  if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
16
16
  set(PACKAGE_VERSION_COMPATIBLE FALSE)
17
17
  else()
18
18
 
19
- if("0.7.0" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.2" MATCHES "^([0-9]+)\\.([0-9]+)")
20
20
  set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
21
21
  set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
22
22
 
@@ -27,7 +27,7 @@ else()
27
27
  string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
28
28
  endif()
29
29
  else()
30
- set(CVF_VERSION_MAJOR "0.7.0")
30
+ set(CVF_VERSION_MAJOR "0.7.2")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,7 +5,7 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
5
5
  find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
6
6
 
7
7
  # use the same version for metatensor_torch as the main CMakeLists.txt
8
- set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
11
  # use the same version for metatomic_torch as the main CMakeLists.txt
@@ -14,9 +14,9 @@ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED
14
14
 
15
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
16
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
17
- set(BUILD_TORCH_VERSION 2.2.2)
17
+ set(BUILD_TORCH_VERSION 2.9.1)
18
18
  set(BUILD_TORCH_MAJOR 2)
19
- set(BUILD_TORCH_MINOR 2)
19
+ set(BUILD_TORCH_MINOR 9)
20
20
 
21
21
  find_package(Torch ${BUILD_TORCH_VERSION} REQUIRED)
22
22
 
@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
7
7
  message(FATAL_ERROR "CMake >= 2.8.12 required")
8
8
  endif()
9
9
  cmake_policy(PUSH)
10
- cmake_policy(VERSION 2.8.12...3.30)
10
+ cmake_policy(VERSION 2.8.12...4.0)
11
11
  #----------------------------------------------------------------
12
12
  # Generated CMake target import file.
13
13
  #----------------------------------------------------------------
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: featomic-torch
3
- Version: 0.7.0
3
+ Version: 0.7.2
4
4
  Summary: TorchScript bindings to featomic
5
5
  Author: Guillaume Fraux, Philip Loche, Sergei Kliavinek, Kevin Kazuki Huguenin-Dumittan, Davide Tisi, Alexander Goscinski
6
6
  License-Expression: BSD-3-Clause
@@ -21,14 +21,14 @@ Classifier: Topic :: Scientific/Engineering :: Chemistry
21
21
  Classifier: Topic :: Scientific/Engineering :: Physics
22
22
  Classifier: Topic :: Software Development :: Libraries
23
23
  Classifier: Topic :: Software Development :: Libraries :: Python Modules
24
- Requires-Python: >=3.9
24
+ Requires-Python: >=3.10
25
25
  Description-Content-Type: text/x-rst
26
26
  License-File: LICENSE
27
27
  License-File: AUTHORS
28
- Requires-Dist: torch >=2.1,<2.8
29
- Requires-Dist: metatensor-torch<0.8,>=0.7.6
30
- Requires-Dist: metatomic-torch<0.2,>=0.1.1
31
- Requires-Dist: featomic<0.7.0,>=0.6.0
28
+ Requires-Dist: torch >=2.3,<2.10
29
+ Requires-Dist: metatensor-torch<0.9,>=0.8.0
30
+ Requires-Dist: metatomic-torch<0.2,>=0.1.4
31
+ Requires-Dist: featomic<0.7,>=0.6.3
32
32
  Dynamic: author
33
33
  Dynamic: license-file
34
34
  Dynamic: requires-dist
@@ -1,84 +1,84 @@
1
1
  featomic/torch/__init__.py,sha256=IaP_D8VPlLPrt2TDrDDhYSC4VDgHUtbijCWLDupnvyU,904
2
- featomic/torch/_build_versions.py,sha256=VQ2vAogZcoEI0R1NFm2dO3GmVLsApMLTol8FLfY4C-Q,124
2
+ featomic/torch/_build_versions.py,sha256=fmG6yElRYkCAgwQlOe07OCTWlxqTIxYQ-CRe6B8wp5M,124
3
3
  featomic/torch/_c_lib.py,sha256=SDyfYBfLoCOpbIhlVeA_FjwKR4TvC-krJuATDht3N8w,4503
4
4
  featomic/torch/calculator_base.py,sha256=zVekZ2dBHC-KBOZ1jpyurG7sFsF-HLTptVGJgLerzzQ,6813
5
5
  featomic/torch/calculators.py,sha256=1iOe4dgq-oFU5id0gjHRte26ngSCpExmV4niaECuv-4,1988
6
- featomic/torch/clebsch_gordan.py,sha256=XLVmTP59rOHjM0a4Hwhw-qxYX4T33zIKA2aAJGdATJ4,3026
6
+ featomic/torch/clebsch_gordan.py,sha256=gyCcJ-dKy4qvv19EleEEPx4KksvRm4j_h7bozlz4eO8,3035
7
7
  featomic/torch/system.py,sha256=ZfcSvtT_TykU1Yly-P-0icwBsGB9XPuQy9Gvc2JRTOA,2799
8
8
  featomic/torch/utils.py,sha256=XqrJlR3C-51tDsNLEYHsgvosOwt8mzw1eNKrzIcmNRM,397
9
- featomic/torch/torch-2.1/include/featomic/torch.hpp,sha256=rbcSRWZ4_lK7tkAWwb8zWzU8jaKmBDeaa7GStrij5i4,248
10
- featomic/torch/torch-2.1/include/featomic/torch/autograd.hpp,sha256=OHNgaua-H1P2K-af5dh6L4Zbjj4v-JmUEtpP_zrE0ac,2313
11
- featomic/torch/torch-2.1/include/featomic/torch/calculator.hpp,sha256=LS6odVo5UcG3-d1tNXVq6OobvK-slSQ7lh65QEgz3eg,4417
12
- featomic/torch/torch-2.1/include/featomic/torch/exports.h,sha256=htpQDnOqCZBblpD0Rkj7sH4cYg-ifzGWqTzNw5bJn9w,1269
13
- featomic/torch/torch-2.1/include/featomic/torch/system.hpp,sha256=CqFEDJXP4oOL_1pgJhEAQQnlgPLrJxUcNlDQ3RpkL6Q,3581
14
- featomic/torch/torch-2.1/lib/libfeatomic_torch.dylib,sha256=4tzkEUZfn_U17hsPhBNTi08sF_o8YLvPvmlrYnuL_34,827768
15
- featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-config-version.cmake,sha256=fYRLrzX5CYpAel8zLyZ-Sc-d2xXJcTN9WHmYalHM5bQ,3675
16
- featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-config.cmake,sha256=zT-y2O1Ble0bj7asM8yGJdREL27bC8u1J0tYhI9M7t4,1396
17
- featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-targets-release.cmake,sha256=jVcULUaYCRiacNI8pPxN4gvm17FoLWNkWOuSaMhSzpo,876
18
- featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-targets.cmake,sha256=DJqWXsBRYIJDsewZqbYZ17l_f9Y0qfbQ9HxuW3fuaIE,4256
19
- featomic/torch/torch-2.2/include/featomic/torch.hpp,sha256=rbcSRWZ4_lK7tkAWwb8zWzU8jaKmBDeaa7GStrij5i4,248
20
- featomic/torch/torch-2.2/include/featomic/torch/autograd.hpp,sha256=OHNgaua-H1P2K-af5dh6L4Zbjj4v-JmUEtpP_zrE0ac,2313
21
- featomic/torch/torch-2.2/include/featomic/torch/calculator.hpp,sha256=LS6odVo5UcG3-d1tNXVq6OobvK-slSQ7lh65QEgz3eg,4417
22
- featomic/torch/torch-2.2/include/featomic/torch/exports.h,sha256=htpQDnOqCZBblpD0Rkj7sH4cYg-ifzGWqTzNw5bJn9w,1269
23
- featomic/torch/torch-2.2/include/featomic/torch/system.hpp,sha256=CqFEDJXP4oOL_1pgJhEAQQnlgPLrJxUcNlDQ3RpkL6Q,3581
24
- featomic/torch/torch-2.2/lib/libfeatomic_torch.dylib,sha256=L0cw0nY6q3m7onTsauXglo2vZKXe6OwhwcOWj2Qm3Ig,855608
25
- featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-config-version.cmake,sha256=fYRLrzX5CYpAel8zLyZ-Sc-d2xXJcTN9WHmYalHM5bQ,3675
26
- featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-config.cmake,sha256=7Y_-GduiyVK42SLr3fptyN32so3OkGw_BtkNT6td4_c,1396
27
- featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-targets-release.cmake,sha256=jVcULUaYCRiacNI8pPxN4gvm17FoLWNkWOuSaMhSzpo,876
28
- featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-targets.cmake,sha256=DJqWXsBRYIJDsewZqbYZ17l_f9Y0qfbQ9HxuW3fuaIE,4256
29
9
  featomic/torch/torch-2.3/include/featomic/torch.hpp,sha256=rbcSRWZ4_lK7tkAWwb8zWzU8jaKmBDeaa7GStrij5i4,248
30
- featomic/torch/torch-2.3/include/featomic/torch/autograd.hpp,sha256=OHNgaua-H1P2K-af5dh6L4Zbjj4v-JmUEtpP_zrE0ac,2313
31
- featomic/torch/torch-2.3/include/featomic/torch/calculator.hpp,sha256=LS6odVo5UcG3-d1tNXVq6OobvK-slSQ7lh65QEgz3eg,4417
10
+ featomic/torch/torch-2.3/include/featomic/torch/autograd.hpp,sha256=SHAzmtIjxfyZ14GBMnToKF_WXuP4Rr8F4qMqwB5-wTg,2308
11
+ featomic/torch/torch-2.3/include/featomic/torch/calculator.hpp,sha256=OG63ClDMhXY5rtEjMl1b85D78Wkrk-hm7J3XMlt9fMs,4402
32
12
  featomic/torch/torch-2.3/include/featomic/torch/exports.h,sha256=htpQDnOqCZBblpD0Rkj7sH4cYg-ifzGWqTzNw5bJn9w,1269
33
13
  featomic/torch/torch-2.3/include/featomic/torch/system.hpp,sha256=CqFEDJXP4oOL_1pgJhEAQQnlgPLrJxUcNlDQ3RpkL6Q,3581
34
- featomic/torch/torch-2.3/lib/libfeatomic_torch.dylib,sha256=8c7TfVgeZG0RfqmljkXQmzhoSVYRV3JcmdAgGPMNE4k,855144
35
- featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-config-version.cmake,sha256=fYRLrzX5CYpAel8zLyZ-Sc-d2xXJcTN9WHmYalHM5bQ,3675
36
- featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-config.cmake,sha256=vaimt0pmC2znsyV_Cq5CBNsYDHqmvpxI0BuC6t6LtpI,1396
14
+ featomic/torch/torch-2.3/lib/libfeatomic_torch.dylib,sha256=7XWBRO23PrpkyBF3tXTeqDwt_txSAlmk33FnFm1SlRs,856568
15
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32
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37
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39
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42
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43
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47
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49
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52
  featomic/torch/torch-2.7/include/featomic/torch/exports.h,sha256=htpQDnOqCZBblpD0Rkj7sH4cYg-ifzGWqTzNw5bJn9w,1269
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53
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