featomic-torch 0.6.2__py3-none-macosx_11_0_arm64.whl → 0.7.0__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 (51) hide show
  1. featomic/torch/_c_lib.py +4 -2
  2. featomic/torch/calculator_base.py +1 -3
  3. featomic/torch/system.py +4 -4
  4. featomic/torch/torch-2.1/include/featomic/torch/calculator.hpp +8 -8
  5. featomic/torch/torch-2.1/include/featomic/torch/system.hpp +5 -5
  6. featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  7. featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-config.cmake +5 -1
  8. featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  9. featomic/torch/torch-2.1/lib/libfeatomic_torch.dylib +0 -0
  10. featomic/torch/torch-2.2/include/featomic/torch/calculator.hpp +8 -8
  11. featomic/torch/torch-2.2/include/featomic/torch/system.hpp +5 -5
  12. featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  13. featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-config.cmake +5 -1
  14. featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  15. featomic/torch/torch-2.2/lib/libfeatomic_torch.dylib +0 -0
  16. featomic/torch/torch-2.3/include/featomic/torch/calculator.hpp +8 -8
  17. featomic/torch/torch-2.3/include/featomic/torch/system.hpp +5 -5
  18. featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  19. featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-config.cmake +5 -1
  20. featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  21. featomic/torch/torch-2.3/lib/libfeatomic_torch.dylib +0 -0
  22. featomic/torch/torch-2.4/include/featomic/torch/calculator.hpp +8 -8
  23. featomic/torch/torch-2.4/include/featomic/torch/system.hpp +5 -5
  24. featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  25. featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-config.cmake +5 -1
  26. featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  27. featomic/torch/torch-2.4/lib/libfeatomic_torch.dylib +0 -0
  28. featomic/torch/torch-2.5/include/featomic/torch/calculator.hpp +8 -8
  29. featomic/torch/torch-2.5/include/featomic/torch/system.hpp +5 -5
  30. featomic/torch/torch-2.5/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  31. featomic/torch/torch-2.5/lib/cmake/featomic_torch/featomic_torch-config.cmake +5 -1
  32. featomic/torch/torch-2.5/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  33. featomic/torch/torch-2.5/lib/libfeatomic_torch.dylib +0 -0
  34. featomic/torch/torch-2.6/include/featomic/torch/calculator.hpp +8 -8
  35. featomic/torch/torch-2.6/include/featomic/torch/system.hpp +5 -5
  36. featomic/torch/torch-2.6/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  37. featomic/torch/torch-2.6/lib/cmake/featomic_torch/featomic_torch-config.cmake +5 -1
  38. featomic/torch/torch-2.6/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  39. featomic/torch/torch-2.6/lib/libfeatomic_torch.dylib +0 -0
  40. featomic/torch/torch-2.7/include/featomic/torch/calculator.hpp +8 -8
  41. featomic/torch/torch-2.7/include/featomic/torch/system.hpp +5 -5
  42. featomic/torch/torch-2.7/lib/cmake/featomic_torch/featomic_torch-config-version.cmake +3 -3
  43. featomic/torch/torch-2.7/lib/cmake/featomic_torch/featomic_torch-config.cmake +5 -1
  44. featomic/torch/torch-2.7/lib/cmake/featomic_torch/featomic_torch-targets.cmake +1 -1
  45. featomic/torch/torch-2.7/lib/libfeatomic_torch.dylib +0 -0
  46. {featomic_torch-0.6.2.dist-info → featomic_torch-0.7.0.dist-info}/METADATA +2 -1
  47. {featomic_torch-0.6.2.dist-info → featomic_torch-0.7.0.dist-info}/RECORD +51 -51
  48. {featomic_torch-0.6.2.dist-info → featomic_torch-0.7.0.dist-info}/WHEEL +0 -0
  49. {featomic_torch-0.6.2.dist-info → featomic_torch-0.7.0.dist-info}/licenses/AUTHORS +0 -0
  50. {featomic_torch-0.6.2.dist-info → featomic_torch-0.7.0.dist-info}/licenses/LICENSE +0 -0
  51. {featomic_torch-0.6.2.dist-info → featomic_torch-0.7.0.dist-info}/top_level.txt +0 -0
featomic/torch/_c_lib.py CHANGED
@@ -5,6 +5,7 @@ import sys
5
5
  from collections import namedtuple
6
6
 
7
7
  import metatensor.torch
8
+ import metatomic.torch
8
9
  import torch
9
10
 
10
11
  import featomic
@@ -128,9 +129,10 @@ def _check_dll(path):
128
129
 
129
130
 
130
131
  def _load_library():
131
- # Load featomic & metatensor-torch shared library in the process first, to ensure
132
- # the featomic_torch shared library can find them
132
+ # Load shared library for dependencies in the process first, to ensure the
133
+ # featomic_torch shared library can find them
133
134
  metatensor.torch._c_lib._load_library()
135
+ metatomic.torch._c_lib._load_library()
134
136
 
135
137
  featomic._c_lib._get_library()
136
138
 
@@ -2,9 +2,7 @@ from typing import List, Optional, Union
2
2
 
3
3
  import torch
4
4
  from metatensor.torch import Labels, TensorMap
5
- from metatensor.torch.atomistic import NeighborListOptions
6
-
7
- from .system import System
5
+ from metatomic.torch import NeighborListOptions, System
8
6
 
9
7
 
10
8
  CalculatorHolder = torch.classes.featomic.CalculatorHolder
featomic/torch/system.py CHANGED
@@ -2,7 +2,7 @@ from typing import List, Optional, Sequence, overload
2
2
 
3
3
  import numpy as np
4
4
  import torch
5
- from metatensor.torch.atomistic import System
5
+ from metatomic.torch import System
6
6
 
7
7
  import featomic
8
8
 
@@ -31,9 +31,9 @@ def systems_to_torch(
31
31
  cell_requires_grad=None,
32
32
  ) -> List[System]:
33
33
  """
34
- Convert a arbitrary system to metatensor's atomistic
35
- :py:class:`metatensor.torch.atomistic.System`, putting all the data in
36
- :py:class:`torch.Tensor` and making the overall object compatible with TorchScript.
34
+ Convert a arbitrary system to :py:class:`metatomic.torch.System`, putting all the
35
+ data in :py:class:`torch.Tensor` and making the overall object compatible with
36
+ TorchScript.
37
37
 
38
38
  :param system: any system supported by featomic. If this is an iterable of system,
39
39
  this function converts them all and returns a list of converted systems.
@@ -5,7 +5,7 @@
5
5
 
6
6
  #include <featomic.hpp>
7
7
  #include <metatensor/torch.hpp>
8
- #include <metatensor/torch/atomistic.hpp>
8
+ #include <metatomic/torch.hpp>
9
9
 
10
10
  #include "featomic/torch/exports.h"
11
11
 
@@ -61,12 +61,12 @@ public:
61
61
  void set_selected_keys(torch::IValue selection);
62
62
 
63
63
  /// which gradients to keep in the output of a calculation
64
- std::vector<std::string> gradients = {};
64
+ std::vector<std::string> gradients;
65
65
 
66
66
  private:
67
- torch::IValue selected_samples_ = torch::IValue();
68
- torch::IValue selected_properties_ = torch::IValue();
69
- torch::IValue selected_keys_ = torch::IValue();
67
+ torch::IValue selected_samples_;
68
+ torch::IValue selected_properties_;
69
+ torch::IValue selected_keys_;
70
70
  };
71
71
 
72
72
  /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
99
99
  return calculator_.cutoffs();
100
100
  }
101
101
 
102
- /// Run a calculation for the given `systems` using the given options
102
+ /// Run a calculation for the given `systems` using the given options.
103
103
  metatensor_torch::TorchTensorMap compute(
104
- std::vector<metatensor_torch::System> systems,
104
+ std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
107
107
 
@@ -124,7 +124,7 @@ private:
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
126
  metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
- std::vector<metatensor_torch::System> systems,
127
+ std::vector<metatomic_torch::System> systems,
128
128
  metatensor_torch::TorchTensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
@@ -7,21 +7,21 @@
7
7
  #include <torch/script.h>
8
8
 
9
9
  #include <featomic.hpp>
10
- #include <metatensor/torch/atomistic.hpp>
10
+ #include <metatomic/torch.hpp>
11
11
 
12
12
  #include "featomic/torch/exports.h"
13
13
 
14
14
  namespace featomic_torch {
15
15
 
16
- /// Implementation of `featomic::System` using `metatensor_torch::System` as
16
+ /// Implementation of `featomic::System` using `metatomic_torch::System` as
17
17
  /// backing memory for all the data.
18
18
  ///
19
19
  /// This can either be used with the Rust neighbor list implementation; or a set
20
20
  /// of pre-computed neighbor lists can be added to the system.
21
21
  class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
22
22
  public:
23
- /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
24
- SystemAdapter(metatensor_torch::System system);
23
+ /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
24
+ SystemAdapter(metatomic_torch::System system);
25
25
 
26
26
  ~SystemAdapter() override = default;
27
27
 
@@ -84,7 +84,7 @@ public:
84
84
 
85
85
  private:
86
86
  // the origin of all the data
87
- metatensor_torch::System system_;
87
+ metatomic_torch::System system_;
88
88
 
89
89
  /// atomic types tensor, contiguous and on CPU
90
90
  torch::Tensor types_;
@@ -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 "0.6.2")
13
+ set(PACKAGE_VERSION "0.7.0")
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("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.0" 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 "0.6.2")
30
+ set(CVF_VERSION_MAJOR "0.7.0")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,9 +5,13 @@ 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)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
+ # use the same version for metatomic_torch as the main CMakeLists.txt
12
+ set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
13
+ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
14
+
11
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
12
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
13
17
  set(BUILD_TORCH_VERSION 2.1.2)
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
61
61
  set_target_properties(featomic_torch PROPERTIES
62
62
  INTERFACE_COMPILE_FEATURES "cxx_std_17"
63
63
  INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
64
- INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
64
+ INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
65
65
  )
66
66
 
67
67
  # Load information for each installed configuration.
@@ -5,7 +5,7 @@
5
5
 
6
6
  #include <featomic.hpp>
7
7
  #include <metatensor/torch.hpp>
8
- #include <metatensor/torch/atomistic.hpp>
8
+ #include <metatomic/torch.hpp>
9
9
 
10
10
  #include "featomic/torch/exports.h"
11
11
 
@@ -61,12 +61,12 @@ public:
61
61
  void set_selected_keys(torch::IValue selection);
62
62
 
63
63
  /// which gradients to keep in the output of a calculation
64
- std::vector<std::string> gradients = {};
64
+ std::vector<std::string> gradients;
65
65
 
66
66
  private:
67
- torch::IValue selected_samples_ = torch::IValue();
68
- torch::IValue selected_properties_ = torch::IValue();
69
- torch::IValue selected_keys_ = torch::IValue();
67
+ torch::IValue selected_samples_;
68
+ torch::IValue selected_properties_;
69
+ torch::IValue selected_keys_;
70
70
  };
71
71
 
72
72
  /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
99
99
  return calculator_.cutoffs();
100
100
  }
101
101
 
102
- /// Run a calculation for the given `systems` using the given options
102
+ /// Run a calculation for the given `systems` using the given options.
103
103
  metatensor_torch::TorchTensorMap compute(
104
- std::vector<metatensor_torch::System> systems,
104
+ std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
107
107
 
@@ -124,7 +124,7 @@ private:
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
126
  metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
- std::vector<metatensor_torch::System> systems,
127
+ std::vector<metatomic_torch::System> systems,
128
128
  metatensor_torch::TorchTensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
@@ -7,21 +7,21 @@
7
7
  #include <torch/script.h>
8
8
 
9
9
  #include <featomic.hpp>
10
- #include <metatensor/torch/atomistic.hpp>
10
+ #include <metatomic/torch.hpp>
11
11
 
12
12
  #include "featomic/torch/exports.h"
13
13
 
14
14
  namespace featomic_torch {
15
15
 
16
- /// Implementation of `featomic::System` using `metatensor_torch::System` as
16
+ /// Implementation of `featomic::System` using `metatomic_torch::System` as
17
17
  /// backing memory for all the data.
18
18
  ///
19
19
  /// This can either be used with the Rust neighbor list implementation; or a set
20
20
  /// of pre-computed neighbor lists can be added to the system.
21
21
  class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
22
22
  public:
23
- /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
24
- SystemAdapter(metatensor_torch::System system);
23
+ /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
24
+ SystemAdapter(metatomic_torch::System system);
25
25
 
26
26
  ~SystemAdapter() override = default;
27
27
 
@@ -84,7 +84,7 @@ public:
84
84
 
85
85
  private:
86
86
  // the origin of all the data
87
- metatensor_torch::System system_;
87
+ metatomic_torch::System system_;
88
88
 
89
89
  /// atomic types tensor, contiguous and on CPU
90
90
  torch::Tensor types_;
@@ -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 "0.6.2")
13
+ set(PACKAGE_VERSION "0.7.0")
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("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.0" 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 "0.6.2")
30
+ set(CVF_VERSION_MAJOR "0.7.0")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,9 +5,13 @@ 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)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
+ # use the same version for metatomic_torch as the main CMakeLists.txt
12
+ set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
13
+ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
14
+
11
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
12
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
13
17
  set(BUILD_TORCH_VERSION 2.2.2)
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
61
61
  set_target_properties(featomic_torch PROPERTIES
62
62
  INTERFACE_COMPILE_FEATURES "cxx_std_17"
63
63
  INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
64
- INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
64
+ INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
65
65
  )
66
66
 
67
67
  # Load information for each installed configuration.
@@ -5,7 +5,7 @@
5
5
 
6
6
  #include <featomic.hpp>
7
7
  #include <metatensor/torch.hpp>
8
- #include <metatensor/torch/atomistic.hpp>
8
+ #include <metatomic/torch.hpp>
9
9
 
10
10
  #include "featomic/torch/exports.h"
11
11
 
@@ -61,12 +61,12 @@ public:
61
61
  void set_selected_keys(torch::IValue selection);
62
62
 
63
63
  /// which gradients to keep in the output of a calculation
64
- std::vector<std::string> gradients = {};
64
+ std::vector<std::string> gradients;
65
65
 
66
66
  private:
67
- torch::IValue selected_samples_ = torch::IValue();
68
- torch::IValue selected_properties_ = torch::IValue();
69
- torch::IValue selected_keys_ = torch::IValue();
67
+ torch::IValue selected_samples_;
68
+ torch::IValue selected_properties_;
69
+ torch::IValue selected_keys_;
70
70
  };
71
71
 
72
72
  /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
99
99
  return calculator_.cutoffs();
100
100
  }
101
101
 
102
- /// Run a calculation for the given `systems` using the given options
102
+ /// Run a calculation for the given `systems` using the given options.
103
103
  metatensor_torch::TorchTensorMap compute(
104
- std::vector<metatensor_torch::System> systems,
104
+ std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
107
107
 
@@ -124,7 +124,7 @@ private:
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
126
  metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
- std::vector<metatensor_torch::System> systems,
127
+ std::vector<metatomic_torch::System> systems,
128
128
  metatensor_torch::TorchTensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
@@ -7,21 +7,21 @@
7
7
  #include <torch/script.h>
8
8
 
9
9
  #include <featomic.hpp>
10
- #include <metatensor/torch/atomistic.hpp>
10
+ #include <metatomic/torch.hpp>
11
11
 
12
12
  #include "featomic/torch/exports.h"
13
13
 
14
14
  namespace featomic_torch {
15
15
 
16
- /// Implementation of `featomic::System` using `metatensor_torch::System` as
16
+ /// Implementation of `featomic::System` using `metatomic_torch::System` as
17
17
  /// backing memory for all the data.
18
18
  ///
19
19
  /// This can either be used with the Rust neighbor list implementation; or a set
20
20
  /// of pre-computed neighbor lists can be added to the system.
21
21
  class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
22
22
  public:
23
- /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
24
- SystemAdapter(metatensor_torch::System system);
23
+ /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
24
+ SystemAdapter(metatomic_torch::System system);
25
25
 
26
26
  ~SystemAdapter() override = default;
27
27
 
@@ -84,7 +84,7 @@ public:
84
84
 
85
85
  private:
86
86
  // the origin of all the data
87
- metatensor_torch::System system_;
87
+ metatomic_torch::System system_;
88
88
 
89
89
  /// atomic types tensor, contiguous and on CPU
90
90
  torch::Tensor types_;
@@ -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 "0.6.2")
13
+ set(PACKAGE_VERSION "0.7.0")
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("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.0" 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 "0.6.2")
30
+ set(CVF_VERSION_MAJOR "0.7.0")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,9 +5,13 @@ 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)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
+ # use the same version for metatomic_torch as the main CMakeLists.txt
12
+ set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
13
+ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
14
+
11
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
12
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
13
17
  set(BUILD_TORCH_VERSION 2.3.1)
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
61
61
  set_target_properties(featomic_torch PROPERTIES
62
62
  INTERFACE_COMPILE_FEATURES "cxx_std_17"
63
63
  INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
64
- INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
64
+ INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
65
65
  )
66
66
 
67
67
  # Load information for each installed configuration.
@@ -5,7 +5,7 @@
5
5
 
6
6
  #include <featomic.hpp>
7
7
  #include <metatensor/torch.hpp>
8
- #include <metatensor/torch/atomistic.hpp>
8
+ #include <metatomic/torch.hpp>
9
9
 
10
10
  #include "featomic/torch/exports.h"
11
11
 
@@ -61,12 +61,12 @@ public:
61
61
  void set_selected_keys(torch::IValue selection);
62
62
 
63
63
  /// which gradients to keep in the output of a calculation
64
- std::vector<std::string> gradients = {};
64
+ std::vector<std::string> gradients;
65
65
 
66
66
  private:
67
- torch::IValue selected_samples_ = torch::IValue();
68
- torch::IValue selected_properties_ = torch::IValue();
69
- torch::IValue selected_keys_ = torch::IValue();
67
+ torch::IValue selected_samples_;
68
+ torch::IValue selected_properties_;
69
+ torch::IValue selected_keys_;
70
70
  };
71
71
 
72
72
  /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
99
99
  return calculator_.cutoffs();
100
100
  }
101
101
 
102
- /// Run a calculation for the given `systems` using the given options
102
+ /// Run a calculation for the given `systems` using the given options.
103
103
  metatensor_torch::TorchTensorMap compute(
104
- std::vector<metatensor_torch::System> systems,
104
+ std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
107
107
 
@@ -124,7 +124,7 @@ private:
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
126
  metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
- std::vector<metatensor_torch::System> systems,
127
+ std::vector<metatomic_torch::System> systems,
128
128
  metatensor_torch::TorchTensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
@@ -7,21 +7,21 @@
7
7
  #include <torch/script.h>
8
8
 
9
9
  #include <featomic.hpp>
10
- #include <metatensor/torch/atomistic.hpp>
10
+ #include <metatomic/torch.hpp>
11
11
 
12
12
  #include "featomic/torch/exports.h"
13
13
 
14
14
  namespace featomic_torch {
15
15
 
16
- /// Implementation of `featomic::System` using `metatensor_torch::System` as
16
+ /// Implementation of `featomic::System` using `metatomic_torch::System` as
17
17
  /// backing memory for all the data.
18
18
  ///
19
19
  /// This can either be used with the Rust neighbor list implementation; or a set
20
20
  /// of pre-computed neighbor lists can be added to the system.
21
21
  class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
22
22
  public:
23
- /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
24
- SystemAdapter(metatensor_torch::System system);
23
+ /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
24
+ SystemAdapter(metatomic_torch::System system);
25
25
 
26
26
  ~SystemAdapter() override = default;
27
27
 
@@ -84,7 +84,7 @@ public:
84
84
 
85
85
  private:
86
86
  // the origin of all the data
87
- metatensor_torch::System system_;
87
+ metatomic_torch::System system_;
88
88
 
89
89
  /// atomic types tensor, contiguous and on CPU
90
90
  torch::Tensor types_;
@@ -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 "0.6.2")
13
+ set(PACKAGE_VERSION "0.7.0")
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("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.0" 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 "0.6.2")
30
+ set(CVF_VERSION_MAJOR "0.7.0")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,9 +5,13 @@ 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)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
+ # use the same version for metatomic_torch as the main CMakeLists.txt
12
+ set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
13
+ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
14
+
11
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
12
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
13
17
  set(BUILD_TORCH_VERSION 2.4.1)
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
61
61
  set_target_properties(featomic_torch PROPERTIES
62
62
  INTERFACE_COMPILE_FEATURES "cxx_std_17"
63
63
  INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
64
- INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
64
+ INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
65
65
  )
66
66
 
67
67
  # Load information for each installed configuration.
@@ -5,7 +5,7 @@
5
5
 
6
6
  #include <featomic.hpp>
7
7
  #include <metatensor/torch.hpp>
8
- #include <metatensor/torch/atomistic.hpp>
8
+ #include <metatomic/torch.hpp>
9
9
 
10
10
  #include "featomic/torch/exports.h"
11
11
 
@@ -61,12 +61,12 @@ public:
61
61
  void set_selected_keys(torch::IValue selection);
62
62
 
63
63
  /// which gradients to keep in the output of a calculation
64
- std::vector<std::string> gradients = {};
64
+ std::vector<std::string> gradients;
65
65
 
66
66
  private:
67
- torch::IValue selected_samples_ = torch::IValue();
68
- torch::IValue selected_properties_ = torch::IValue();
69
- torch::IValue selected_keys_ = torch::IValue();
67
+ torch::IValue selected_samples_;
68
+ torch::IValue selected_properties_;
69
+ torch::IValue selected_keys_;
70
70
  };
71
71
 
72
72
  /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
99
99
  return calculator_.cutoffs();
100
100
  }
101
101
 
102
- /// Run a calculation for the given `systems` using the given options
102
+ /// Run a calculation for the given `systems` using the given options.
103
103
  metatensor_torch::TorchTensorMap compute(
104
- std::vector<metatensor_torch::System> systems,
104
+ std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
107
107
 
@@ -124,7 +124,7 @@ private:
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
126
  metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
- std::vector<metatensor_torch::System> systems,
127
+ std::vector<metatomic_torch::System> systems,
128
128
  metatensor_torch::TorchTensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
@@ -7,21 +7,21 @@
7
7
  #include <torch/script.h>
8
8
 
9
9
  #include <featomic.hpp>
10
- #include <metatensor/torch/atomistic.hpp>
10
+ #include <metatomic/torch.hpp>
11
11
 
12
12
  #include "featomic/torch/exports.h"
13
13
 
14
14
  namespace featomic_torch {
15
15
 
16
- /// Implementation of `featomic::System` using `metatensor_torch::System` as
16
+ /// Implementation of `featomic::System` using `metatomic_torch::System` as
17
17
  /// backing memory for all the data.
18
18
  ///
19
19
  /// This can either be used with the Rust neighbor list implementation; or a set
20
20
  /// of pre-computed neighbor lists can be added to the system.
21
21
  class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
22
22
  public:
23
- /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
24
- SystemAdapter(metatensor_torch::System system);
23
+ /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
24
+ SystemAdapter(metatomic_torch::System system);
25
25
 
26
26
  ~SystemAdapter() override = default;
27
27
 
@@ -84,7 +84,7 @@ public:
84
84
 
85
85
  private:
86
86
  // the origin of all the data
87
- metatensor_torch::System system_;
87
+ metatomic_torch::System system_;
88
88
 
89
89
  /// atomic types tensor, contiguous and on CPU
90
90
  torch::Tensor types_;
@@ -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 "0.6.2")
13
+ set(PACKAGE_VERSION "0.7.0")
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("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.0" 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 "0.6.2")
30
+ set(CVF_VERSION_MAJOR "0.7.0")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,9 +5,13 @@ 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)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
+ # use the same version for metatomic_torch as the main CMakeLists.txt
12
+ set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
13
+ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
14
+
11
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
12
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
13
17
  set(BUILD_TORCH_VERSION 2.5.1)
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
61
61
  set_target_properties(featomic_torch PROPERTIES
62
62
  INTERFACE_COMPILE_FEATURES "cxx_std_17"
63
63
  INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
64
- INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
64
+ INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
65
65
  )
66
66
 
67
67
  # Load information for each installed configuration.
@@ -5,7 +5,7 @@
5
5
 
6
6
  #include <featomic.hpp>
7
7
  #include <metatensor/torch.hpp>
8
- #include <metatensor/torch/atomistic.hpp>
8
+ #include <metatomic/torch.hpp>
9
9
 
10
10
  #include "featomic/torch/exports.h"
11
11
 
@@ -61,12 +61,12 @@ public:
61
61
  void set_selected_keys(torch::IValue selection);
62
62
 
63
63
  /// which gradients to keep in the output of a calculation
64
- std::vector<std::string> gradients = {};
64
+ std::vector<std::string> gradients;
65
65
 
66
66
  private:
67
- torch::IValue selected_samples_ = torch::IValue();
68
- torch::IValue selected_properties_ = torch::IValue();
69
- torch::IValue selected_keys_ = torch::IValue();
67
+ torch::IValue selected_samples_;
68
+ torch::IValue selected_properties_;
69
+ torch::IValue selected_keys_;
70
70
  };
71
71
 
72
72
  /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
99
99
  return calculator_.cutoffs();
100
100
  }
101
101
 
102
- /// Run a calculation for the given `systems` using the given options
102
+ /// Run a calculation for the given `systems` using the given options.
103
103
  metatensor_torch::TorchTensorMap compute(
104
- std::vector<metatensor_torch::System> systems,
104
+ std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
107
107
 
@@ -124,7 +124,7 @@ private:
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
126
  metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
- std::vector<metatensor_torch::System> systems,
127
+ std::vector<metatomic_torch::System> systems,
128
128
  metatensor_torch::TorchTensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
@@ -7,21 +7,21 @@
7
7
  #include <torch/script.h>
8
8
 
9
9
  #include <featomic.hpp>
10
- #include <metatensor/torch/atomistic.hpp>
10
+ #include <metatomic/torch.hpp>
11
11
 
12
12
  #include "featomic/torch/exports.h"
13
13
 
14
14
  namespace featomic_torch {
15
15
 
16
- /// Implementation of `featomic::System` using `metatensor_torch::System` as
16
+ /// Implementation of `featomic::System` using `metatomic_torch::System` as
17
17
  /// backing memory for all the data.
18
18
  ///
19
19
  /// This can either be used with the Rust neighbor list implementation; or a set
20
20
  /// of pre-computed neighbor lists can be added to the system.
21
21
  class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
22
22
  public:
23
- /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
24
- SystemAdapter(metatensor_torch::System system);
23
+ /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
24
+ SystemAdapter(metatomic_torch::System system);
25
25
 
26
26
  ~SystemAdapter() override = default;
27
27
 
@@ -84,7 +84,7 @@ public:
84
84
 
85
85
  private:
86
86
  // the origin of all the data
87
- metatensor_torch::System system_;
87
+ metatomic_torch::System system_;
88
88
 
89
89
  /// atomic types tensor, contiguous and on CPU
90
90
  torch::Tensor types_;
@@ -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 "0.6.2")
13
+ set(PACKAGE_VERSION "0.7.0")
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("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.0" 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 "0.6.2")
30
+ set(CVF_VERSION_MAJOR "0.7.0")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,9 +5,13 @@ 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)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
+ # use the same version for metatomic_torch as the main CMakeLists.txt
12
+ set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
13
+ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
14
+
11
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
12
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
13
17
  set(BUILD_TORCH_VERSION 2.6.0)
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
61
61
  set_target_properties(featomic_torch PROPERTIES
62
62
  INTERFACE_COMPILE_FEATURES "cxx_std_17"
63
63
  INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
64
- INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
64
+ INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
65
65
  )
66
66
 
67
67
  # Load information for each installed configuration.
@@ -5,7 +5,7 @@
5
5
 
6
6
  #include <featomic.hpp>
7
7
  #include <metatensor/torch.hpp>
8
- #include <metatensor/torch/atomistic.hpp>
8
+ #include <metatomic/torch.hpp>
9
9
 
10
10
  #include "featomic/torch/exports.h"
11
11
 
@@ -61,12 +61,12 @@ public:
61
61
  void set_selected_keys(torch::IValue selection);
62
62
 
63
63
  /// which gradients to keep in the output of a calculation
64
- std::vector<std::string> gradients = {};
64
+ std::vector<std::string> gradients;
65
65
 
66
66
  private:
67
- torch::IValue selected_samples_ = torch::IValue();
68
- torch::IValue selected_properties_ = torch::IValue();
69
- torch::IValue selected_keys_ = torch::IValue();
67
+ torch::IValue selected_samples_;
68
+ torch::IValue selected_properties_;
69
+ torch::IValue selected_keys_;
70
70
  };
71
71
 
72
72
  /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
99
99
  return calculator_.cutoffs();
100
100
  }
101
101
 
102
- /// Run a calculation for the given `systems` using the given options
102
+ /// Run a calculation for the given `systems` using the given options.
103
103
  metatensor_torch::TorchTensorMap compute(
104
- std::vector<metatensor_torch::System> systems,
104
+ std::vector<metatomic_torch::System> systems,
105
105
  TorchCalculatorOptions options = {}
106
106
  );
107
107
 
@@ -124,7 +124,7 @@ private:
124
124
  ///
125
125
  /// `forward_gradients` controls which gradients are left inside the TensorMap.
126
126
  metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
127
- std::vector<metatensor_torch::System> systems,
127
+ std::vector<metatomic_torch::System> systems,
128
128
  metatensor_torch::TorchTensorMap precomputed,
129
129
  std::vector<std::string> forward_gradients
130
130
  );
@@ -7,21 +7,21 @@
7
7
  #include <torch/script.h>
8
8
 
9
9
  #include <featomic.hpp>
10
- #include <metatensor/torch/atomistic.hpp>
10
+ #include <metatomic/torch.hpp>
11
11
 
12
12
  #include "featomic/torch/exports.h"
13
13
 
14
14
  namespace featomic_torch {
15
15
 
16
- /// Implementation of `featomic::System` using `metatensor_torch::System` as
16
+ /// Implementation of `featomic::System` using `metatomic_torch::System` as
17
17
  /// backing memory for all the data.
18
18
  ///
19
19
  /// This can either be used with the Rust neighbor list implementation; or a set
20
20
  /// of pre-computed neighbor lists can be added to the system.
21
21
  class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
22
22
  public:
23
- /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
24
- SystemAdapter(metatensor_torch::System system);
23
+ /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
24
+ SystemAdapter(metatomic_torch::System system);
25
25
 
26
26
  ~SystemAdapter() override = default;
27
27
 
@@ -84,7 +84,7 @@ public:
84
84
 
85
85
  private:
86
86
  // the origin of all the data
87
- metatensor_torch::System system_;
87
+ metatomic_torch::System system_;
88
88
 
89
89
  /// atomic types tensor, contiguous and on CPU
90
90
  torch::Tensor types_;
@@ -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 "0.6.2")
13
+ set(PACKAGE_VERSION "0.7.0")
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("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
19
+ if("0.7.0" 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 "0.6.2")
30
+ set(CVF_VERSION_MAJOR "0.7.0")
31
31
  set(CVF_VERSION_MINOR "")
32
32
  endif()
33
33
 
@@ -5,9 +5,13 @@ 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)
8
+ set(REQUIRED_METATENSOR_TORCH_VERSION 0.7.6)
9
9
  find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
10
10
 
11
+ # use the same version for metatomic_torch as the main CMakeLists.txt
12
+ set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
13
+ find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
14
+
11
15
  # We can only load metatensorfeatomic_torch with the same minor version of Torch
12
16
  # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
13
17
  set(BUILD_TORCH_VERSION 2.7.0)
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
61
61
  set_target_properties(featomic_torch PROPERTIES
62
62
  INTERFACE_COMPILE_FEATURES "cxx_std_17"
63
63
  INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
64
- INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
64
+ INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
65
65
  )
66
66
 
67
67
  # Load information for each installed configuration.
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: featomic-torch
3
- Version: 0.6.2
3
+ Version: 0.7.0
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
@@ -27,6 +27,7 @@ License-File: LICENSE
27
27
  License-File: AUTHORS
28
28
  Requires-Dist: torch >=2.1,<2.8
29
29
  Requires-Dist: metatensor-torch<0.8,>=0.7.6
30
+ Requires-Dist: metatomic-torch<0.2,>=0.1.1
30
31
  Requires-Dist: featomic<0.7.0,>=0.6.0
31
32
  Dynamic: author
32
33
  Dynamic: license-file
@@ -1,84 +1,84 @@
1
1
  featomic/torch/__init__.py,sha256=IaP_D8VPlLPrt2TDrDDhYSC4VDgHUtbijCWLDupnvyU,904
2
2
  featomic/torch/_build_versions.py,sha256=VQ2vAogZcoEI0R1NFm2dO3GmVLsApMLTol8FLfY4C-Q,124
3
- featomic/torch/_c_lib.py,sha256=Ap1wfA40R-jbmWL24-8mgDLd3b8T0ys2eEMbk7_x--A,4448
4
- featomic/torch/calculator_base.py,sha256=O0wEhSJZ6_8vx_3j4ha2JV0BTKh1srCHLr-hK60RXJY,6844
3
+ featomic/torch/_c_lib.py,sha256=SDyfYBfLoCOpbIhlVeA_FjwKR4TvC-krJuATDht3N8w,4503
4
+ featomic/torch/calculator_base.py,sha256=zVekZ2dBHC-KBOZ1jpyurG7sFsF-HLTptVGJgLerzzQ,6813
5
5
  featomic/torch/calculators.py,sha256=1iOe4dgq-oFU5id0gjHRte26ngSCpExmV4niaECuv-4,1988
6
6
  featomic/torch/clebsch_gordan.py,sha256=XLVmTP59rOHjM0a4Hwhw-qxYX4T33zIKA2aAJGdATJ4,3026
7
- featomic/torch/system.py,sha256=suOHA-KN8pWoHixc_qxwpzhhI3Il63uoObj38ejKG_w,2844
7
+ featomic/torch/system.py,sha256=ZfcSvtT_TykU1Yly-P-0icwBsGB9XPuQy9Gvc2JRTOA,2799
8
8
  featomic/torch/utils.py,sha256=XqrJlR3C-51tDsNLEYHsgvosOwt8mzw1eNKrzIcmNRM,397
9
9
  featomic/torch/torch-2.1/include/featomic/torch.hpp,sha256=rbcSRWZ4_lK7tkAWwb8zWzU8jaKmBDeaa7GStrij5i4,248
10
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=t5BI3kQvSWBwLJBb5n2juf0AmXBfh2wb1dJJFJT6JQ8,4488
11
+ featomic/torch/torch-2.1/include/featomic/torch/calculator.hpp,sha256=LS6odVo5UcG3-d1tNXVq6OobvK-slSQ7lh65QEgz3eg,4417
12
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=0hyZqoXfufljJ2wR2AxCoWftrQEZM1_cgdHRPR-k4SU,3596
14
- featomic/torch/torch-2.1/lib/libfeatomic_torch.dylib,sha256=NRI-aig6SJAeMlJwSFCDqH93YqfwYlEZESNWOXz4O1Y,827256
15
- featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-config-version.cmake,sha256=NkfAtNZ6_Oqu_HAvP_v6b3N3FUoklsYctb2wklKxKLg,3675
16
- featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-config.cmake,sha256=kxipgtVP3BTPxUbpTpXdvDsPSpJCxavOwZT4R2lG2Rk,1199
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
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=0N1QKGItKBigw-e5cAQ_NmJsn8PIQScZwhOeOsqyBTs,4240
18
+ featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-targets.cmake,sha256=DJqWXsBRYIJDsewZqbYZ17l_f9Y0qfbQ9HxuW3fuaIE,4256
19
19
  featomic/torch/torch-2.2/include/featomic/torch.hpp,sha256=rbcSRWZ4_lK7tkAWwb8zWzU8jaKmBDeaa7GStrij5i4,248
20
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=t5BI3kQvSWBwLJBb5n2juf0AmXBfh2wb1dJJFJT6JQ8,4488
21
+ featomic/torch/torch-2.2/include/featomic/torch/calculator.hpp,sha256=LS6odVo5UcG3-d1tNXVq6OobvK-slSQ7lh65QEgz3eg,4417
22
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=0hyZqoXfufljJ2wR2AxCoWftrQEZM1_cgdHRPR-k4SU,3596
24
- featomic/torch/torch-2.2/lib/libfeatomic_torch.dylib,sha256=O4cY8X6hzuQraNsUAtsgxgnoDkciPJJQTLJqs1Phcvw,855096
25
- featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-config-version.cmake,sha256=NkfAtNZ6_Oqu_HAvP_v6b3N3FUoklsYctb2wklKxKLg,3675
26
- featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-config.cmake,sha256=RR26Ung-ddPBLS5mPjZSPB3te6wEhdWQJHyVNfJ02k8,1199
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
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=0N1QKGItKBigw-e5cAQ_NmJsn8PIQScZwhOeOsqyBTs,4240
28
+ featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-targets.cmake,sha256=DJqWXsBRYIJDsewZqbYZ17l_f9Y0qfbQ9HxuW3fuaIE,4256
29
29
  featomic/torch/torch-2.3/include/featomic/torch.hpp,sha256=rbcSRWZ4_lK7tkAWwb8zWzU8jaKmBDeaa7GStrij5i4,248
30
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=t5BI3kQvSWBwLJBb5n2juf0AmXBfh2wb1dJJFJT6JQ8,4488
31
+ featomic/torch/torch-2.3/include/featomic/torch/calculator.hpp,sha256=LS6odVo5UcG3-d1tNXVq6OobvK-slSQ7lh65QEgz3eg,4417
32
32
  featomic/torch/torch-2.3/include/featomic/torch/exports.h,sha256=htpQDnOqCZBblpD0Rkj7sH4cYg-ifzGWqTzNw5bJn9w,1269
33
- featomic/torch/torch-2.3/include/featomic/torch/system.hpp,sha256=0hyZqoXfufljJ2wR2AxCoWftrQEZM1_cgdHRPR-k4SU,3596
34
- featomic/torch/torch-2.3/lib/libfeatomic_torch.dylib,sha256=tFX-uaGG8-x7UhLVxWsEnaYjk8cj0HEYH5FISluNRZU,854600
35
- featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-config-version.cmake,sha256=NkfAtNZ6_Oqu_HAvP_v6b3N3FUoklsYctb2wklKxKLg,3675
36
- featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-config.cmake,sha256=uUohiMURV2f0Nc1DZzEeBFiE7qvusoIOBHeYssB8Fis,1199
33
+ 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
37
37
  featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-targets-release.cmake,sha256=jVcULUaYCRiacNI8pPxN4gvm17FoLWNkWOuSaMhSzpo,876
38
- featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-targets.cmake,sha256=0N1QKGItKBigw-e5cAQ_NmJsn8PIQScZwhOeOsqyBTs,4240
38
+ featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-targets.cmake,sha256=DJqWXsBRYIJDsewZqbYZ17l_f9Y0qfbQ9HxuW3fuaIE,4256
39
39
  featomic/torch/torch-2.4/include/featomic/torch.hpp,sha256=rbcSRWZ4_lK7tkAWwb8zWzU8jaKmBDeaa7GStrij5i4,248
40
40
  featomic/torch/torch-2.4/include/featomic/torch/autograd.hpp,sha256=OHNgaua-H1P2K-af5dh6L4Zbjj4v-JmUEtpP_zrE0ac,2313
41
- featomic/torch/torch-2.4/include/featomic/torch/calculator.hpp,sha256=t5BI3kQvSWBwLJBb5n2juf0AmXBfh2wb1dJJFJT6JQ8,4488
41
+ featomic/torch/torch-2.4/include/featomic/torch/calculator.hpp,sha256=LS6odVo5UcG3-d1tNXVq6OobvK-slSQ7lh65QEgz3eg,4417
42
42
  featomic/torch/torch-2.4/include/featomic/torch/exports.h,sha256=htpQDnOqCZBblpD0Rkj7sH4cYg-ifzGWqTzNw5bJn9w,1269
43
- featomic/torch/torch-2.4/include/featomic/torch/system.hpp,sha256=0hyZqoXfufljJ2wR2AxCoWftrQEZM1_cgdHRPR-k4SU,3596
44
- featomic/torch/torch-2.4/lib/libfeatomic_torch.dylib,sha256=M6rC8nIG9nsA8KqxnPQHYUiFm4db7EisRFyGgla_rKk,901928
45
- featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-config-version.cmake,sha256=NkfAtNZ6_Oqu_HAvP_v6b3N3FUoklsYctb2wklKxKLg,3675
46
- featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-config.cmake,sha256=VHGN0pGj3EfYDJM6WGbaGNOIr3zCXp82CXE0-SegI_4,1199
43
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66
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76
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77
77
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