skip unstable aarch64 test. relax forward_multiple test which occasionally will fail

Author: stefdoerr

tests/test_calculator.py

@@ -80,4 +80,4 @@ def test_compare_forward_multiple():
     )
 
     assert_close(e_calc, e_pred)
-    assert_close(f_calc, f_pred.view(-1, len(z1), 3), rtol=1e-4, atol=1e-5)
+    assert_close(f_calc, f_pred.view(-1, len(z1), 3), rtol=3e-4, atol=1e-5)

tests/test_neighbors.py

@@ -8,6 +8,7 @@
 import torch.jit
 import numpy as np
 from torchmdnet.models.utils import OptimizedDistance
+import platform
 
 
 def sort_neighbors(neighbors, deltas, distances):
@@ -668,6 +669,10 @@ def test_per_batch_box(device, strategy, n_batches, use_forward):
 @pytest.mark.parametrize("dtype", [torch.float64])
 @pytest.mark.parametrize("loop", [True, False])
 @pytest.mark.parametrize("include_transpose", [True, False])
+@pytest.mark.skipIf(
+    platform.machine() == "aarch64",
+    reason="Test unstable on Linux aarch64 architectures",
+)
 def test_torch_compile(device, dtype, loop, include_transpose):
     import sys
     import torch._functorch.config