Support Python 3.12 (#172)

.github/workflows/macos-arm.yaml

@@ -44,7 +44,7 @@ jobs:
         os: [macos-14]
         # Python 3.8/3.9 is not on macos-latest (macos-14-arm64)
         # https://github.com/actions/setup-python/issues/696
-        python-version: ["3.10", "3.11"]
+        python-version: ["3.10", "3.11", "3.12"]
         # only test oldest and newest version of torch
         torch-version: ["1.11.0", "2.4.1"]
         exclude:

.github/workflows/macos-x86.yaml

@@ -42,7 +42,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [macos-12, macos-13]
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         # only test oldest and newest version of torch
         torch-version: ["1.11.0", "2.2.2"]
         exclude:

.github/workflows/ubuntu-nolibcint.yaml

@@ -42,7 +42,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         torch-version: ["2.4.1"]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/

.github/workflows/ubuntu.yaml

@@ -42,8 +42,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        # python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         torch-version: ["2.0.1", "2.1.2", "2.2.2", "2.3.1", "2.4.1"]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/

.github/workflows/windows.yaml

@@ -42,7 +42,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [windows-latest]
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         # only test oldest and newest version of torch
         torch-version: ["1.11.0", "2.4.1"]
         exclude:

README.md

@@ -43,8 +43,8 @@
   <!---->
   <br>
   <!---->
-  <a href="https://img.shields.io/badge/Python-3.8%20|%203.9%20|%203.10%20|%203.11-blue.svg">
-    <img src="https://img.shields.io/badge/Python-3.8%20|%203.9%20|%203.10%20|%203.11-blue.svg" alt="Python Versions"/>
+  <a href="https://img.shields.io/badge/Python-3.8%20|%203.9%20|%203.10%20|%203.11%20|%203.12-blue.svg">
+    <img src="https://img.shields.io/badge/Python-3.8%20|%203.9%20|%203.10%20|%203.11%20|%203.12-blue.svg" alt="Python Versions"/>
   </a>
   <a href="https://img.shields.io/badge/PyTorch-%3E=1.11.0-blue.svg">
     <img src="https://img.shields.io/badge/PyTorch-%3E=1.11.0-blue.svg" alt="PyTorch Versions"/>
@@ -137,9 +137,9 @@ For more examples and details, check out [the documentation](https://dxtb.readth
 | 1.13.1           | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :x:                |
 | 2.0.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :x:                |
 | 2.1.2            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :x:                |
-| 2.2.2            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | planned |
-| 2.3.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | planned |
-| 2.4.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | planned |
+| 2.2.2            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
+| 2.3.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
+| 2.4.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
 
 Note that only the latest bug fix version is listed, but all preceding bug fix minor versions are supported.
 For example, although only version 2.2.2 is listed, version 2.2.0 and 2.2.1 are also supported.

environment.yaml

@@ -22,7 +22,7 @@ channels:
 dependencies:
   - numpy<2
   - pydantic
-  - python>=3.8,<3.12
+  - python>=3.8,<3.13
   - pytorch>=1.11.0,<2.5
   - scipy # for xitorch
   - pytest

setup.cfg

@@ -53,7 +53,7 @@ install_requires =
     tomli-w
     torch>=1.11.0,<2.5
     typing-extensions
-python_requires = >=3.8, <3.12
+python_requires = >=3.8, <3.13
 package_dir =
     =src
 

test/test_a_memory_leak/util.py

@@ -23,6 +23,7 @@
 from __future__ import annotations
 
 import gc
+import warnings
 
 import torch
 
@@ -41,12 +42,17 @@ def garbage_collect() -> None:
 
 def _tensors_from_gc() -> Generator[Tensor, None, None]:
     # return [obj for obj in gc.get_objects() if isinstance(obj, Tensor)]
-    for obj in gc.get_objects():
-        try:
-            if isinstance(obj, Tensor):
-                yield obj
-        except Exception:  # nosec B112 pylint: disable=broad-exception-caught
-            continue
+    with warnings.catch_warnings():
+        warnings.simplefilter("ignore", FutureWarning)
+
+        for obj in gc.get_objects():
+            try:
+                if isinstance(obj, Tensor):
+                    yield obj
+            except (
+                Exception
+            ):  # nosec B112 pylint: disable=broad-exception-caught
+                continue
 
 
 @overload

test/test_config/test_main.py

@@ -21,12 +21,15 @@
 from __future__ import annotations
 
 import pytest
+import torch
 
 from dxtb._src.constants import defaults, labels
 from dxtb._src.exlibs.available import has_libcint
-from dxtb._src.typing import get_default_device, get_default_dtype
+from dxtb._src.typing import get_default_dtype
 from dxtb.config import Config as Cfg
 
+from ..conftest import DEVICE
+
 
 def test_default() -> None:
     cfg = Cfg()
@@ -41,7 +44,7 @@ def test_default() -> None:
     assert cfg.ints.uplo == defaults.INTUPLO
 
     assert cfg.anomaly == False
-    assert cfg.device == get_default_device()
+    assert cfg.device == torch.device("cpu") if DEVICE is None else DEVICE
     assert cfg.dtype == get_default_dtype()
 
     assert cfg.scf.maxiter == defaults.MAXITER

test/test_hamiltonian/test_base.py

@@ -25,6 +25,7 @@
 
 import pytest
 import torch
+from tad_mctc._version import __tversion__
 
 from dxtb import GFN1_XTB as par
 from dxtb import IndexHelper
@@ -51,12 +52,16 @@ def test_write_to_pt() -> None:
     h = GFN1Hamiltonian(numbers, par, ihelp)
     h._matrix = torch.tensor([[1.0, 2.0], [3.0, 4.0]])
 
+    kwargs: dict = {"map_location": torch.device("cpu")}
+    if __tversion__ > (1, 12, 1):
+        kwargs["weights_only"] = True
+
     with td.TemporaryDirectory() as tmpdir:
         p_write = Path(tmpdir) / "test.pt"
         h.to_pt(p_write)
 
-        read_mat = torch.load(p_write)
-        assert pytest.approx(h._matrix.cpu()) == read_mat.cpu()
+        read_mat = torch.load(p_write, **kwargs)
+        assert pytest.approx(h._matrix.cpu()) == read_mat
 
     with td.TemporaryDirectory() as tmpdir:
         p_write = Path(tmpdir) / f"{h.label.casefold()}"
@@ -65,5 +70,5 @@ def test_write_to_pt() -> None:
         h.label = str(p_write)
         h.to_pt()
 
-        read_mat = torch.load(f"{p_write}.pt")
-        assert pytest.approx(h._matrix.cpu()) == read_mat.cpu()
+        read_mat = torch.load(f"{p_write}.pt", **kwargs)
+        assert pytest.approx(h._matrix.cpu()) == read_mat