[pull] main from dftd3:main

.github/workflows/macos.yaml

@@ -44,12 +44,15 @@ jobs:
         # only test oldest and newest version of torch
         torch-version: ["1.11.0", "2.2.2"]
         exclude:
+          # Check latest versions here: https://download.pytorch.org/whl/torch/
+          #
           # PyTorch now fully supports Python=<3.11
           # see: https://github.com/pytorch/pytorch/issues/86566
           #
-          # PyTorch does not support Python 3.12 (all platforms)
+          # PyTorch does now support Python 3.12 (macOS only 2.2)
           # see: https://github.com/pytorch/pytorch/issues/110436
           - python-version: "3.12"
+            torch-version: "1.11.0"
           # PyTorch<1.13.0 does only support Python=<3.10
           # On macOS and Windows, 1.13.x is also not supported for Python>=3.10
           - python-version: "3.11"

.github/workflows/ubuntu.yaml

@@ -41,14 +41,25 @@ jobs:
       matrix:
         os: [ubuntu-latest]
         python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
-        torch-version: ["1.11.0", "1.12.1", "1.13.1", "2.0.1", "2.1.2", "2.2.2"]
+        torch-version: ["1.11.0", "1.12.1", "1.13.1", "2.0.1", "2.1.2", "2.2.2", "2.3.1"]
         exclude:
+          # Check latest versions here: https://download.pytorch.org/whl/torch/
+          #
           # PyTorch now fully supports Python=<3.11
           # see: https://github.com/pytorch/pytorch/issues/86566
           #
-          # PyTorch does not support Python 3.12 (all platforms)
+          # PyTorch does now support Python 3.12 (Linux) for 2.2.0 and newer
           # see: https://github.com/pytorch/pytorch/issues/110436
           - python-version: "3.12"
+            torch-version: "1.11.0"
+          - python-version: "3.12"
+            torch-version: "1.12.1"
+          - python-version: "3.12"
+            torch-version: "1.13.1"
+          - python-version: "3.12"
+            torch-version: "2.0.1"
+          - python-version: "3.12"
+            torch-version: "2.1.2"
           # PyTorch<1.13.0 does only support Python=<3.10
           - python-version: "3.11"
             torch-version: "1.11.0"

.github/workflows/windows.yaml

@@ -44,13 +44,15 @@ jobs:
         # only test oldest and newest version of torch
         torch-version: ["1.11.0", "2.2.2"]
         exclude:
+          # Check latest versions here: https://download.pytorch.org/whl/torch/
+          #
           # PyTorch now fully supports Python=<3.11
           # see: https://github.com/pytorch/pytorch/issues/86566
           #
           # PyTorch does not support Python 3.12 (all platforms)
           # see: https://github.com/pytorch/pytorch/issues/110436
-          - os: windows-latest
-            python-version: "3.12"
+          - python-version: "3.12"
+            torch-version: "1.11.0"
           # PyTorch<1.13.0 does only support Python=<3.10
           - python-version: "3.11"
             torch-version: "1.11.0"

.pre-commit-config.yaml

@@ -42,7 +42,7 @@ repos:
           ]
 
   - repo: https://github.com/asottile/pyupgrade
-    rev: v3.15.2
+    rev: v3.16.0
     hooks:
       - id: pyupgrade
         args: [--py37-plus, --keep-runtime-typing]

setup.cfg

@@ -14,6 +14,7 @@ classifiers =
     Programming Language :: Python :: 3.9
     Programming Language :: Python :: 3.10
     Programming Language :: Python :: 3.11
+    Programming Language :: Python :: 3.12
     Programming Language :: Python :: Implementation :: CPython
 project_urls =
     Documentation = https://tad-dftd3.readthedocs.io/en/latest/
@@ -23,10 +24,10 @@ project_urls =
 [options]
 packages = find:
 install_requires =
-    numpy
+    numpy<2
     tad-mctc
-    torch
-python_requires = >=3.8
+    torch>=1.11,<2.4
+python_requires = >=3.8, <3.13
 include_package_data = True
 package_dir =
     =src

src/tad_dftd3/__version__.py

@@ -15,4 +15,4 @@
 """
 Version module for *tad-dftd3*.
 """
-__version__ = "0.2.2"
+__version__ = "0.3.0"

test/conftest.py

@@ -35,6 +35,15 @@
 """Name of Device."""
 
 
+# A bug in PyTorch 2.3.0 and 2.3.1 somehow requires manual import of
+# `torch._dynamo` to avoid errors with functorch in custom backward
+# functions. See https://github.com/pytorch/pytorch/issues/128607.
+from tad_mctc._version import __tversion__
+
+if __tversion__ in ((2, 3, 0), (2, 3, 1)):
+    import torch._dynamo
+
+
 def pytest_addoption(parser: pytest.Parser) -> None:
     """Set up additional command line options."""
 

tox.ini

@@ -21,6 +21,7 @@ envlist =
     py39-torch{1110,1121,1131,201,212,222},
     py310-torch{1110,1121,1131,201,212,222},
     py311-torch{1131,201,212,221}
+    py312-torch{222,231}
 
 [testenv]
 setenv =
@@ -39,6 +40,8 @@ deps =
     torch220:  torch==2.2.0
     torch221:  torch==2.2.1
     torch222:  torch==2.2.2
+    torch230:  torch==2.3.0
+    torch231:  torch==2.3.1
     .[tox]
 commands =
     pytest -vv {posargs: \