Update workflows for PyTorch 2.5.1

dftd3 · Dec 8, 2024 · 3ef8353 · 3ef8353
1 parent 9033a8d
commit 3ef8353
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Showing 5 changed files with 44 additions and 29 deletions.
diff --git a/.github/workflows/macos-arm.yaml b/.github/workflows/macos-arm.yaml
@@ -39,32 +39,24 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [macos-14]
+        os: [macos-14, macos-15]
         # 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"]
+        torch-version: ["1.11.0", "2.5.1"]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/
           #
-          # 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 now fully supports Python=<3.11
+          # see: https://github.com/pytorch/pytorch/issues/86566
           #
-          # PyTorch<2.2 does only 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"
-          - 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)
+          # 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"
             torch-version: "1.11.0"
           - python-version: "3.11"

diff --git a/.github/workflows/macos-x86.yaml b/.github/workflows/macos-x86.yaml
@@ -39,8 +39,8 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [macos-12, macos-13]
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        os: [macos-13]
+        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:
@@ -53,7 +53,10 @@ jobs:
           #
           # Wheels for macOS x86_64 are deprecated since 2.3.0
           #
-          # PyTorch<2.2 does only support Python<3.12 (all platforms)
+          # Starting with macOS 14, runners are based on ARM.
+          # The macOS 12 runner image is removed on December 3rd.
+          #
+          # PyTorch<2.2.0 does only support Python<3.12 (all platforms)
           - python-version: "3.12"
             torch-version: "1.11.0"
           - python-version: "3.12"
@@ -64,7 +67,7 @@ jobs:
             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)
+          # PyTorch<2.0.0 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/ubuntu.yaml b/.github/workflows/ubuntu.yaml
@@ -41,7 +41,18 @@ 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", "2.3.1", "2.4.1"]
+        torch-version:
+          [
+            "1.11.0",
+            "1.12.1",
+            "1.13.1",
+            "2.0.1",
+            "2.1.2",
+            "2.2.2",
+            "2.3.1",
+            "2.4.1",
+            "2.5.1",
+          ]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/
           #
@@ -66,6 +77,9 @@ jobs:
             torch-version: "1.11.0"
           - python-version: "3.11"
             torch-version: "1.12.1"
+          # PyTorch>=2.5.0 does not support Python<3.9
+          - python-version: "3.8"
+            torch-version: "2.5.1"
 
     runs-on: ${{ matrix.os }}
 

diff --git a/.github/workflows/windows.yaml b/.github/workflows/windows.yaml
@@ -40,9 +40,9 @@ 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"]
+        torch-version: ["1.11.0", "2.5.1"]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/
           #
@@ -69,6 +69,9 @@ jobs:
             torch-version: "1.12.1"
           - python-version: "3.11"
             torch-version: "1.13.1"
+          # PyTorch>=2.5.0 does not support Python<3.9
+          - python-version: "3.8"
+            torch-version: "2.5.1"
 
     runs-on: ${{ matrix.os }}
 

diff --git a/tox.ini b/tox.ini
@@ -1,6 +1,7 @@
 # This file is part of tad-dftd3.
 #
 # SPDX-Identifier: Apache-2.0
+# Copyright (C) 2024 Grimme Group
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -17,11 +18,11 @@
 min_version = 4.0
 isolated_build = True
 envlist =
-    py38-torch{1110,1121,1131,201,212,222,231,241},
-    py39-torch{1110,1121,1131,201,212,222,231,241},
-    py310-torch{1110,1121,1131,201,212,222,231,241},
-    py311-torch{1131,201,212,222,231,241}
-    py312-torch{222,231,241}
+    py38-torch{1110,1121,1131,201,212,222,231,240,241},
+    py39-torch{1110,1121,1131,201,212,222,231,240,241,250,251,260},
+    py310-torch{1110,1121,1131,201,212,222,231,240,241,250,251,260},
+    py311-torch{1131,201,212,222,231,240,241,250,251,260}
+    py312-torch{222,231,240,241,250,251,260}
 
 [testenv]
 setenv =
@@ -46,6 +47,8 @@ deps =
     torch240:  torch==2.4.0
     torch241:  torch==2.4.1
     torch250:  torch==2.5.0
+    torch251:  torch==2.5.1
+    torch260:  torch==2.6.0
     .[tox]
 
 commands =