Update workflows

grimme-lab · Oct 21, 2024 · 73c2995 · 73c2995
1 parent 6d5a577
commit 73c2995
Show file tree

Hide file tree

Showing 7 changed files with 35 additions and 42 deletions.
diff --git a/.github/workflows/macos-arm.yaml b/.github/workflows/macos-arm.yaml
@@ -41,32 +41,24 @@ 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", "3.12"]
         # only test oldest and newest version of torch
-        torch-version: ["1.11.0", "2.4.1"]
+        torch-version: ["1.11.0", "2.5.0"]
         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
@@ -41,7 +41,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [macos-12, macos-13]
+        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"]
@@ -55,7 +55,10 @@ 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"
@@ -66,13 +69,16 @@ 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"
             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: "2.5.0"
 
     runs-on: ${{ matrix.os }}
 

diff --git a/.github/workflows/ubuntu-nolibcint.yaml b/.github/workflows/ubuntu-nolibcint.yaml
@@ -42,21 +42,9 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        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/
-          #
-          # 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/130249
-          #
-          # PyTorch<2.2.0 does only support Python<3.12 (all platforms)
-          - python-version: "3.12"
-            torch-version: "2.0.1"
-          - python-version: "3.12"
-            torch-version: "2.1.2"
+        # PyTorch>=2.5.0 does not support Python<3.9
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        torch-version: ["2.5.0"]
 
     runs-on: ${{ matrix.os }}
 

diff --git a/.github/workflows/ubuntu.yaml b/.github/workflows/ubuntu.yaml
@@ -43,7 +43,7 @@ jobs:
       matrix:
         os: [ubuntu-latest]
         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"]
+        torch-version: ["2.0.1", "2.1.2", "2.2.2", "2.3.1", "2.4.1", "2.5.0"]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/
           #
@@ -57,6 +57,9 @@ jobs:
             torch-version: "2.0.1"
           - python-version: "3.12"
             torch-version: "2.1.2"
+          # PyTorch>=2.5.0 does not support Python<3.9
+          - python-version: "3.8"
+            torch-version: "2.5.0"
 
     runs-on: ${{ matrix.os }}
 

diff --git a/.github/workflows/windows.yaml b/.github/workflows/windows.yaml
@@ -44,7 +44,7 @@ jobs:
         os: [windows-latest]
         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", "2.5.0"]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/
           #
@@ -71,6 +71,9 @@ 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: "2.5.0"
 
     runs-on: ${{ matrix.os }}
 

diff --git a/setup.cfg b/setup.cfg
@@ -51,7 +51,7 @@ install_requires =
     tad-multicharge
     tomli
     tomli-w
-    torch>=1.11.0,<2.5
+    torch>=1.11.0,<3
     typing-extensions
 python_requires = >=3.8, <3.13
 package_dir =

diff --git a/tox.ini b/tox.ini
@@ -18,11 +18,11 @@
 min_version = 4.0
 isolated_build = True
 envlist =
-    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}
+    py38-torch{1110,1121,1131,201,212,222,231,241}-{nolibcint,libcint},
+    py39-torch{1110,1121,1131,201,212,222,231,241,250,260}-{nolibcint,libcint},
+    py310-torch{1110,1121,1131,201,212,222,231,241,250,260}-{nolibcint,libcint},
+    py311-torch{1131,201,212,222,231,241,250,260}-{nolibcint,libcint},
+    py312-torch{222,231,241,250,260}-{nolibcint,libcint}
 
 [testenv]
 setenv =
@@ -47,6 +47,7 @@ deps =
     torch240:  torch==2.4.0
     torch241:  torch==2.4.1
     torch250:  torch==2.5.0
+    torch260:  torch==2.6.0
 
 extras =
     tox