Fix functorch error for 2.0.x (#59)

src/tad_dftd3/__version__.py

@@ -15,4 +15,4 @@
 """
 Version module for *tad-dftd3*.
 """
-__version__ = "0.2.1"
+__version__ = "0.2.2"

src/tad_dftd3/model/c6.py

@@ -69,6 +69,25 @@ def atomic_c6(
     """
     _check_memory(numbers, weights, chunk_size)
 
+    # PyTorch 2.0.x has a bug with functorch and custom autograd functions as
+    # documented in: https://github.com/pytorch/pytorch/issues/99973
+    #
+    # RuntimeError: unwrapped_count > 0 INTERNAL ASSERT FAILED at "../aten/src/
+    # ATen/functorch/TensorWrapper.cpp":202, please report a bug to PyTorch.
+    # Should have at least one dead wrapper
+    #
+    # Hence, we cannot use the custom backwards for reduced memory consumption.
+    if __tversion__[0] == 2 and __tversion__[1] == 0:  # pragma: no cover
+        track_weights = torch._C._functorch.is_gradtrackingtensor(weights)
+        track_numbers = torch._C._functorch.is_gradtrackingtensor(numbers)
+        if track_weights or track_numbers:
+
+            if chunk_size is None:
+                return _atomic_c6_full(numbers, weights, reference)
+
+            return _atomic_c6_chunked(numbers, weights, reference, chunk_size)
+
+    # Use custom autograd function for reduced memory consumption
     AtomicC6 = AtomicC6_V1 if __tversion__ < (2, 0, 0) else AtomicC6_V2
     res = AtomicC6.apply(numbers, weights, reference, chunk_size)
     assert res is not None

test/test_grad/test_pos.py

@@ -19,7 +19,7 @@
 
 import pytest
 import torch
-from tad_mctc.autograd import dgradcheck, dgradgradcheck
+from tad_mctc.autograd import dgradcheck, dgradgradcheck, jacrev
 from tad_mctc.batch import pack
 
 from tad_dftd3 import dftd3
@@ -151,29 +151,29 @@ def test_gradgradcheck_batch(dtype: torch.dtype, name1: str, name2: str) -> None
 @pytest.mark.parametrize("name", sample_list)
 def test_autograd(dtype: torch.dtype, name: str) -> None:
     """Compare with reference values from tblite."""
+    dd: DD = {"device": DEVICE, "dtype": dtype}
+
     sample = samples[name]
-    numbers = sample["numbers"]
-    positions = sample["positions"].type(dtype)
+    numbers = sample["numbers"].to(DEVICE)
+    positions = sample["positions"].to(**dd)
+
+    ref = sample["grad"].to(**dd)
 
     # GFN1-xTB parameters
     param = {
-        "s6": positions.new_tensor(1.00000000),
-        "s8": positions.new_tensor(2.40000000),
-        "s9": positions.new_tensor(0.00000000),
-        "a1": positions.new_tensor(0.63000000),
-        "a2": positions.new_tensor(5.00000000),
+        "s6": torch.tensor(1.00000000, **dd),
+        "s8": torch.tensor(2.40000000, **dd),
+        "s9": torch.tensor(0.00000000, **dd),
+        "a1": torch.tensor(0.63000000, **dd),
+        "a2": torch.tensor(5.00000000, **dd),
     }
 
-    ref = sample["grad"].type(dtype)
-
     # variable to be differentiated
-    positions.requires_grad_(True)
+    pos = positions.clone().requires_grad_(True)
 
     # automatic gradient
-    energy = torch.sum(dftd3(numbers, positions, param))
-    (grad,) = torch.autograd.grad(energy, positions)
-
-    positions.detach_()
+    energy = torch.sum(dftd3(numbers, pos, param))
+    (grad,) = torch.autograd.grad(energy, pos)
 
     assert pytest.approx(ref.cpu(), abs=tol) == grad.cpu()
 
@@ -183,21 +183,23 @@ def test_autograd(dtype: torch.dtype, name: str) -> None:
 @pytest.mark.parametrize("name", sample_list)
 def test_backward(dtype: torch.dtype, name: str) -> None:
     """Compare with reference values from tblite."""
+    dd: DD = {"device": DEVICE, "dtype": dtype}
+
     sample = samples[name]
-    numbers = sample["numbers"]
-    positions = sample["positions"].type(dtype)
+    numbers = sample["numbers"].to(DEVICE)
+    positions = sample["positions"].to(**dd)
+
+    ref = sample["grad"].to(**dd)
 
     # GFN1-xTB parameters
     param = {
-        "s6": positions.new_tensor(1.00000000),
-        "s8": positions.new_tensor(2.40000000),
-        "s9": positions.new_tensor(0.00000000),
-        "a1": positions.new_tensor(0.63000000),
-        "a2": positions.new_tensor(5.00000000),
+        "s6": torch.tensor(1.00000000, **dd),
+        "s8": torch.tensor(2.40000000, **dd),
+        "s9": torch.tensor(0.00000000, **dd),
+        "a1": torch.tensor(0.63000000, **dd),
+        "a2": torch.tensor(5.00000000, **dd),
     }
 
-    ref = sample["grad"].type(dtype)
-
     # variable to be differentiated
     positions.requires_grad_(True)
 
@@ -213,3 +215,38 @@ def test_backward(dtype: torch.dtype, name: str) -> None:
     positions.grad.data.zero_()
 
     assert pytest.approx(ref.cpu(), abs=tol) == grad_backward.cpu()
+
+
+@pytest.mark.grad
+@pytest.mark.parametrize("dtype", [torch.double])
+@pytest.mark.parametrize("name", sample_list)
+def test_functorch(dtype: torch.dtype, name: str) -> None:
+    """Compare with reference values from tblite."""
+    dd: DD = {"device": DEVICE, "dtype": dtype}
+
+    sample = samples[name]
+    numbers = sample["numbers"].to(DEVICE)
+    positions = sample["positions"].to(**dd)
+
+    ref = sample["grad"].to(**dd)
+
+    # GFN1-xTB parameters
+    param = {
+        "s6": torch.tensor(1.00000000, **dd),
+        "s8": torch.tensor(2.40000000, **dd),
+        "s9": torch.tensor(0.00000000, **dd),
+        "a1": torch.tensor(0.63000000, **dd),
+        "a2": torch.tensor(5.00000000, **dd),
+    }
+
+    # variable to be differentiated
+    pos = positions.clone().requires_grad_(True)
+
+    def dftd3_func(p: Tensor) -> Tensor:
+        return dftd3(numbers, p, param).sum()
+
+    grad = jacrev(dftd3_func)(pos)
+    assert isinstance(grad, Tensor)
+
+    assert grad.shape == ref.shape
+    assert pytest.approx(ref.cpu(), abs=tol) == grad.detach().cpu()