Fix the hanging test on Mac OSX python 3.12+ (#366)

* increase verbosity

* ci without test

* no uploading

* skip test on mac which gets stuck on python3.12+

* add mac back in

* restore workflow

* run tests on latest python

* remove verbosity

Author: stefdoerr

.github/workflows/publish.yml

@@ -11,7 +11,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [ubuntu-latest, ubuntu-24.04-arm, windows-2019] #, macos-latest]
+        os: [ubuntu-latest, ubuntu-24.04-arm, windows-2019, macos-latest]
         accelerator: [cpu, cu118, cu126, cu128]
         exclude:
           - os: ubuntu-24.04-arm

.github/workflows/test.yml

@@ -15,7 +15,7 @@ jobs:
       matrix:
         os:
           ["ubuntu-latest", "ubuntu-22.04-arm", "macos-latest", "windows-2022"]
-        python-version: ["3.10"]
+        python-version: ["3.13"]
 
     defaults: # Needed for conda
       run:

tests/test_dataset_comp6.py

@@ -6,11 +6,18 @@
 from tempfile import TemporaryDirectory
 from torch_geometric.loader import DataLoader
 from torchmdnet.datasets import S66X8
+import platform
+import pytest
 
 
 # Test smallet dataset from COMP6
 def test_dataset_s66x8():
 
+    if platform.system() == "Darwin":
+        pytest.skip(
+            "Skip test on MacOS. pytest gets stuck on the cleanup on python >=3.12"
+        )
+
     with TemporaryDirectory() as root:
         data_set = S66X8(root)