beignet.func.space

pyproject.toml

@@ -31,7 +31,7 @@ select = [
     "W",  # PYCODESTYLE WARNINGS
 ]
 
-[tool.ruff.lint.per-file-ignores]
+[tool.ruff.per-file-ignores]
 "__init__.py" = [
     "F401", # MODULE IMPORTED BUT UNUSED
 ]

src/beignet/func/__init__.py

@@ -0,0 +1 @@
+from ._space import space

src/beignet/func/_molecular_dynamics/_space/_space.py → src/beignet/func/_space.py

@@ -8,9 +8,9 @@
 import torch
 from torch import Tensor
 
-from .__inverse_transform import _inverse_transform
-from .__transform import _transform
-from ._transform import transform
+from beignet.operators.__transform import _transform
+from beignet.operators._inverse_transform import inverse_transform
+from beignet.operators._transform import transform
 
 T = TypeVar("T")
 
@@ -135,7 +135,7 @@ def _shift_fn(a: Tensor, b: Tensor, **_) -> Tensor:
         return _displacement_fn, _shift_fn
 
     if parallelepiped:
-        inverse_transformation = _inverse_transform(dimensions)
+        inverse_transformation = inverse_transform(dimensions)
 
         if normalized:
 
@@ -188,7 +188,7 @@ def _shift_fn(a: Tensor, b: Tensor, **kwargs) -> Tensor:
                     if "transformation" in kwargs:
                         _transformation = kwargs["transformation"]
 
-                        _inverse_transformation = _inverse_transform(_transformation)
+                        _inverse_transformation = inverse_transform(_transformation)
 
                     if "updated_transformation" in kwargs:
                         _transformation = kwargs["updated_transformation"]
@@ -205,7 +205,7 @@ def _shift_fn(a: Tensor, b: Tensor, **kwargs) -> Tensor:
                 if "transformation" in kwargs:
                     _transformation = kwargs["transformation"]
 
-                    _inverse_transformation = _inverse_transform(
+                    _inverse_transformation = inverse_transform(
                         _transformation,
                     )
 
@@ -230,7 +230,7 @@ def _displacement_fn(
             if "transformation" in kwargs:
                 _transformation = kwargs["transformation"]
 
-                _inverse_transformation = _inverse_transform(_transformation)
+                _inverse_transformation = inverse_transform(_transformation)
 
             if "updated_transformation" in kwargs:
                 _transformation = kwargs["updated_transformation"]
@@ -270,7 +270,7 @@ def _shift_fn(a: Tensor, b: Tensor, **kwargs) -> Tensor:
                 if "transformation" in kwargs:
                     _transformation = kwargs["transformation"]
 
-                    _inverse_transformation = _inverse_transform(
+                    _inverse_transformation = inverse_transform(
                         _transformation,
                     )
 

src/beignet/operators/__init__.py

@@ -0,0 +1,2 @@
+from ._inverse_transform import inverse_transform
+from ._transform import transform

src/beignet/func/_molecular_dynamics/_space/__inverse_transform.py → src/beignet/operators/_inverse_transform.py

@@ -2,7 +2,7 @@
 from torch import Tensor
 
 
-def _inverse_transform(transformation: Tensor) -> Tensor:
+def inverse_transform(transformation: Tensor) -> Tensor:
     """
     Calculates the inverse of an affine transformation matrix.