diff --git a/.github/workflows/macos-arm.yaml b/.github/workflows/macos-arm.yaml
index 2fd001fd..d7a05db7 100644
--- a/.github/workflows/macos-arm.yaml
+++ b/.github/workflows/macos-arm.yaml
@@ -50,15 +50,23 @@ jobs:
         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 issues:
+          # 3.11: https://github.com/pytorch/pytorch/issues/86566
+          # 3.12: https://github.com/pytorch/pytorch/issues/110436
+          # 3.13: https://github.com/pytorch/pytorch/issues/1302496
           #
-          # PyTorch does now support Python 3.12 (macOS only 2.2)
-          # see: https://github.com/pytorch/pytorch/issues/110436
+          # PyTorch<2.2 does only support Python<3.12 (all platforms)
           - 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: "3.12"
+            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<2.0 does only support Python<3.11 (macOS and Windows)
           - python-version: "3.11"
             torch-version: "1.11.0"
           - python-version: "3.11"
diff --git a/.github/workflows/macos-x86.yaml b/.github/workflows/macos-x86.yaml
index fd9af03c..91148214 100644
--- a/.github/workflows/macos-x86.yaml
+++ b/.github/workflows/macos-x86.yaml
@@ -55,7 +55,7 @@ jobs:
           #
           # Wheels for macOS x86_64 are deprecated since 2.3.0
           #
-          # PyTorch<2.2.0 does only support Python<3.12 (all platforms)
+          # PyTorch<2.2 does only support Python<3.12 (all platforms)
           - python-version: "3.12"
             torch-version: "1.11.0"
           - python-version: "3.12"
@@ -66,7 +66,7 @@ jobs:
             torch-version: "2.0.1"
           - python-version: "3.12"
             torch-version: "2.1.2"
-          # PyTorch<2.0.0 does only support Python<3.11 (macOS and Windows)
+          # PyTorch<2.0 does only support Python<3.11 (macOS and Windows)
           - python-version: "3.11"
             torch-version: "1.11.0"
           - python-version: "3.11"
diff --git a/README.md b/README.md
index cb9dec85..9c89ccb2 100644
--- a/README.md
+++ b/README.md
@@ -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: | :x: |
-| 2.3.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :x: |
-| 2.4.1            | not tested | not tested | not tested | not tested | :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 |
 
 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.
diff --git a/environment.yaml b/environment.yaml
index b0b3ecba..3d573c00 100644
--- a/environment.yaml
+++ b/environment.yaml
@@ -20,10 +20,10 @@ channels:
   - defaults
   - conda-forge
 dependencies:
-  - numpy
+  - numpy<2
   - pydantic
   - python>=3.8,<3.12
-  - pytorch>=1.11.0,<=2.2.2
+  - pytorch>=1.11.0,<2.5
   - scipy # for xitorch
   - pytest
   - tomli
diff --git a/setup.cfg b/setup.cfg
index 5c21bc46..39d98319 100644
--- a/setup.cfg
+++ b/setup.cfg
@@ -51,7 +51,7 @@ install_requires =
     tad-multicharge
     tomli
     tomli-w
-    torch>=1.11.0,<2.4
+    torch>=1.11.0,<2.5
     typing-extensions
 python_requires = >=3.8, <3.12
 package_dir =
diff --git a/tox.ini b/tox.ini
index a924c68b..17144a27 100644
--- a/tox.ini
+++ b/tox.ini
@@ -18,15 +18,16 @@
 min_version = 4.0
 isolated_build = True
 envlist =
-    py38-torch{1110,1121,1131,201,212,222,231,240,241}-{nolibcint,libcint},
-    py39-torch{1110,1121,1131,201,212,222,231,240,241}-{nolibcint,libcint},
-    py310-torch{1110,1121,1131,201,212,222,231,240,241}-{nolibcint,libcint},
-    py311-torch{1131,201,212,222,231,240,241}-{nolibcint,libcint},
-    py312-torch{222,231,240,241}-{nolibcint,libcint}
+    py38-torch{1110,1121,1131,201,212,222,231,241,250}-{nolibcint,libcint},
+    py39-torch{1110,1121,1131,201,212,222,231,241,250}-{nolibcint,libcint},
+    py310-torch{1110,1121,1131,201,212,222,231,241,250}-{nolibcint,libcint},
+    py311-torch{1131,201,212,222,231,241,250}-{nolibcint,libcint},
+    py312-torch{222,231,241,250}-{nolibcint,libcint}
 
 [testenv]
 setenv =
     PIP_EXTRA_INDEX_URL = {env:PIP_EXTRA_INDEX_URL:https://download.pytorch.org/whl/cpu}
+
 deps =
     torch1110: torch==1.11.0
     torch1120: torch==1.12.0
@@ -45,6 +46,7 @@ deps =
     torch231:  torch==2.3.1
     torch240:  torch==2.4.0
     torch241:  torch==2.4.1
+    torch250:  torch==2.5.0
 
 extras =
     tox