featomic-torch 0.6.1__tar.gz → 0.7.0__tar.gz

{featomic_torch-0.6.1/featomic_torch.egg-info → featomic_torch-0.7.0}/PKG-INFO

@@ -1,16 +1,15 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: featomic-torch
-Version: 0.6.1
+Version: 0.7.0
 Summary: TorchScript bindings to featomic
 Author: Guillaume Fraux, Philip Loche, Sergei Kliavinek, Kevin Kazuki Huguenin-Dumittan, Davide Tisi, Alexander Goscinski
-License: BSD-3-Clause
+License-Expression: BSD-3-Clause
 Project-URL: homepage, https://metatensor.github.io/featomic/latest/
 Project-URL: documentation, https://metatensor.github.io/featomic/latest/
 Project-URL: repository, https://github.com/metatensor/featomic
 Keywords: computational science,machine learning,molecular modeling,atomistic representations,torch
 Classifier: Development Status :: 4 - Beta
 Classifier: Intended Audience :: Science/Research
-Classifier: License :: OSI Approved :: BSD License
 Classifier: Operating System :: POSIX
 Classifier: Operating System :: MacOS :: MacOS X
 Classifier: Operating System :: Microsoft :: Windows
@@ -26,10 +25,12 @@ Requires-Python: >=3.9
 Description-Content-Type: text/x-rst
 License-File: LICENSE
 License-File: AUTHORS
-Requires-Dist: torch>=1.12
-Requires-Dist: metatensor-torch<0.8.0,>=0.7.0
+Requires-Dist: torch>=2.1
+Requires-Dist: metatensor-torch<0.8,>=0.7.6
+Requires-Dist: metatomic-torch<0.2,>=0.1.1
 Requires-Dist: featomic<0.7.0,>=0.6.0
 Dynamic: author
+Dynamic: license-file
 Dynamic: requires-dist
 
 featomic-torch

{featomic_torch-0.6.1 → featomic_torch-0.7.0}/build-backend/backend.py

@@ -22,13 +22,13 @@ elif not FEATOMIC_NO_LOCAL_DEPS and os.path.exists(FEATOMIC_SRC):
     FEATOMIC_DEP = f"featomic @ file://{FEATOMIC_SRC}"
 else:
     # we are building from a sdist
-    FEATOMIC_DEP = "featomic >=0.6.0,<0.7.0"
+    FEATOMIC_DEP = "featomic >=0.6.0,<0.7"
 
 FORCED_TORCH_VERSION = os.environ.get("FEATOMIC_TORCH_BUILD_WITH_TORCH_VERSION")
 if FORCED_TORCH_VERSION is not None:
     TORCH_DEP = f"torch =={FORCED_TORCH_VERSION}"
 else:
-    TORCH_DEP = "torch >=1.12"
+    TORCH_DEP = "torch >=2.1"
 
 
 get_requires_for_build_sdist = build_meta.get_requires_for_build_sdist
@@ -42,6 +42,7 @@ def get_requires_for_build_wheel(config_settings=None):
     return defaults + [
         "cmake",
         TORCH_DEP,
-        "metatensor-torch >=0.7.0,<0.8.0",
+        "metatensor-torch >=0.7.6,<0.8",
+        "metatomic-torch >=0.1.1,<0.2",
         FEATOMIC_DEP,
     ]

{featomic_torch-0.6.1 → featomic_torch-0.7.0}/featomic/torch/_c_lib.py

@@ -5,6 +5,7 @@ import sys
 from collections import namedtuple
 
 import metatensor.torch
+import metatomic.torch
 import torch
 
 import featomic
@@ -128,9 +129,10 @@ def _check_dll(path):
 
 
 def _load_library():
-    # Load featomic & metatensor-torch shared library in the process first, to ensure
-    # the featomic_torch shared library can find them
+    # Load shared library for dependencies in the process first, to ensure the
+    # featomic_torch shared library can find them
     metatensor.torch._c_lib._load_library()
+    metatomic.torch._c_lib._load_library()
 
     featomic._c_lib._get_library()
 

{featomic_torch-0.6.1 → featomic_torch-0.7.0}/featomic/torch/calculator_base.py

@@ -2,9 +2,7 @@ from typing import List, Optional, Union
 
 import torch
 from metatensor.torch import Labels, TensorMap
-from metatensor.torch.atomistic import NeighborListOptions
-
-from .system import System
+from metatomic.torch import NeighborListOptions, System
 
 
 CalculatorHolder = torch.classes.featomic.CalculatorHolder

{featomic_torch-0.6.1 → featomic_torch-0.7.0}/featomic/torch/system.py

@@ -2,7 +2,7 @@ from typing import List, Optional, Sequence, overload
 
 import numpy as np
 import torch
-from metatensor.torch.atomistic import System
+from metatomic.torch import System
 
 import featomic
 
@@ -31,9 +31,9 @@ def systems_to_torch(
     cell_requires_grad=None,
 ) -> List[System]:
     """
-    Convert a arbitrary system to metatensor's atomistic
-    :py:class:`metatensor.torch.atomistic.System`, putting all the data in
-    :py:class:`torch.Tensor` and making the overall object compatible with TorchScript.
+    Convert a arbitrary system to :py:class:`metatomic.torch.System`, putting all the
+    data in :py:class:`torch.Tensor` and making the overall object compatible with
+    TorchScript.
 
     :param system: any system supported by featomic. If this is an iterable of system,
         this function converts them all and returns a list of converted systems.
@@ -85,22 +85,4 @@ def _is_torch_system(system):
     if not isinstance(system, torch.ScriptObject):
         return False
 
-    torch_version_tuple = tuple(map(int, torch.__version__.split(".")[:2]))
-    if torch_version_tuple >= (2, 1):
-        return system._type().name() == "System"
-
-    # For older torch version, we check that we have the right properties
-    properties = system._properties()
-    if len(properties) != 3:
-        return False
-
-    if properties[0].name != "species":
-        return False
-
-    if properties[1].name != "positions":
-        return False
-
-    if properties[2].name != "cell":
-        return False
-
-    return True
+    return system._type().name() == "System"

{featomic_torch-0.6.1 → featomic_torch-0.7.0/featomic_torch.egg-info}/PKG-INFO

@@ -1,16 +1,15 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: featomic-torch
-Version: 0.6.1
+Version: 0.7.0
 Summary: TorchScript bindings to featomic
 Author: Guillaume Fraux, Philip Loche, Sergei Kliavinek, Kevin Kazuki Huguenin-Dumittan, Davide Tisi, Alexander Goscinski
-License: BSD-3-Clause
+License-Expression: BSD-3-Clause
 Project-URL: homepage, https://metatensor.github.io/featomic/latest/
 Project-URL: documentation, https://metatensor.github.io/featomic/latest/
 Project-URL: repository, https://github.com/metatensor/featomic
 Keywords: computational science,machine learning,molecular modeling,atomistic representations,torch
 Classifier: Development Status :: 4 - Beta
 Classifier: Intended Audience :: Science/Research
-Classifier: License :: OSI Approved :: BSD License
 Classifier: Operating System :: POSIX
 Classifier: Operating System :: MacOS :: MacOS X
 Classifier: Operating System :: Microsoft :: Windows
@@ -26,10 +25,12 @@ Requires-Python: >=3.9
 Description-Content-Type: text/x-rst
 License-File: LICENSE
 License-File: AUTHORS
-Requires-Dist: torch>=1.12
-Requires-Dist: metatensor-torch<0.8.0,>=0.7.0
+Requires-Dist: torch>=2.1
+Requires-Dist: metatensor-torch<0.8,>=0.7.6
+Requires-Dist: metatomic-torch<0.2,>=0.1.1
 Requires-Dist: featomic<0.7.0,>=0.6.0
 Dynamic: author
+Dynamic: license-file
 Dynamic: requires-dist
 
 featomic-torch

{featomic_torch-0.6.1 → featomic_torch-0.7.0}/featomic_torch.egg-info/SOURCES.txt

@@ -2,7 +2,7 @@ AUTHORS
 LICENSE
 MANIFEST.in
 README.rst
-featomic-torch-cxx-0.6.1.tar.gz
+featomic-torch-cxx-0.7.0.tar.gz
 git_version_info
 pyproject.toml
 setup.py

featomic_torch-0.7.0/featomic_torch.egg-info/requires.txt

@@ -0,0 +1,4 @@
+torch>=2.1
+metatensor-torch<0.8,>=0.7.6
+metatomic-torch<0.2,>=0.1.1
+featomic<0.7.0,>=0.6.0

featomic_torch-0.7.0/git_version_info

@@ -0,0 +1,2 @@
+0
+git.2a75617

{featomic_torch-0.6.1 → featomic_torch-0.7.0}/pyproject.toml

@@ -4,14 +4,13 @@ dynamic = ["version", "authors", "dependencies"]
 requires-python = ">=3.9"
 
 readme = "README.rst"
-license = {text = "BSD-3-Clause"}
+license = "BSD-3-Clause"
 description = "TorchScript bindings to featomic"
 
 keywords = ["computational science", "machine learning", "molecular modeling", "atomistic representations", "torch"]
 classifiers = [
     "Development Status :: 4 - Beta",
     "Intended Audience :: Science/Research",
-    "License :: OSI Approved :: BSD License",
     "Operating System :: POSIX",
     "Operating System :: MacOS :: MacOS X",
     "Operating System :: Microsoft :: Windows",
@@ -34,7 +33,7 @@ repository = "https://github.com/metatensor/featomic"
 ### ======================================================================== ###
 [build-system]
 requires = [
-    "setuptools",
+    "setuptools >=77",
     "wheel",
     "packaging",
 ]

{featomic_torch-0.6.1 → featomic_torch-0.7.0}/setup.py

@@ -36,6 +36,7 @@ class cmake_ext(build_ext):
     def run(self):
         import metatensor
         import metatensor.torch
+        import metatomic.torch
         import torch
 
         import featomic
@@ -51,6 +52,7 @@ class cmake_ext(build_ext):
             featomic.utils.cmake_prefix_path,
             metatensor.utils.cmake_prefix_path,
             metatensor.torch.utils.cmake_prefix_path,
+            metatomic.torch.utils.cmake_prefix_path,
             torch.utils.cmake_prefix_path,
         ]
 
@@ -340,11 +342,12 @@ if __name__ == "__main__":
         torch_version = f"== {torch_v_major}.{torch_v_minor}.*"
     except ImportError:
         # otherwise we are building a sdist
-        torch_version = ">= 1.12"
+        torch_version = ">= 2.1"
 
     install_requires = [
         f"torch {torch_version}",
-        "metatensor-torch >=0.7.0,<0.8.0",
+        "metatensor-torch >=0.7.6,<0.8",
+        "metatomic-torch >=0.1.1,<0.2",
     ]
 
     # when packaging a sdist for release, we should never use local dependencies

featomic_torch-0.6.1/featomic_torch.egg-info/requires.txt

@@ -1,3 +0,0 @@
-torch>=1.12
-metatensor-torch<0.8.0,>=0.7.0
-featomic<0.7.0,>=0.6.0

featomic_torch-0.6.1/git_version_info

@@ -1,2 +0,0 @@
-0
-git.be91711