Support PyTorch 2.4.1

grimme-lab · Sep 19, 2024 · cb704a6 · cb704a6
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commit cb704a6
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Showing 6 changed files with 29 additions and 19 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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