From a3898b5738082185f540e1f7fb906e65100207de Mon Sep 17 00:00:00 2001
From: marvinfriede <51965259+marvinfriede@users.noreply.github.com>
Date: Thu, 4 Apr 2024 18:16:44 +0200
Subject: [PATCH] Test all PyTorch versions >=1.11.0

---
 .github/workflows/python.yaml  | 61 ++++++++++++++++++++++++++++------
 .github/workflows/release.yaml | 14 ++++++++
 tox.ini                        | 25 ++++++++++++--
 3 files changed, 87 insertions(+), 13 deletions(-)

diff --git a/.github/workflows/python.yaml b/.github/workflows/python.yaml
index 0085bd3..e86fb3c 100644
--- a/.github/workflows/python.yaml
+++ b/.github/workflows/python.yaml
@@ -1,3 +1,17 @@
+# This file is part of tad-dftd3.
+# SPDX-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 name: Tests
 
 on:
@@ -7,41 +21,57 @@ on:
       - master
     paths-ignore:
       - "doc*/**"
+      - "./*.ya?ml"
       - "**/*.md"
       - "**/*.rst"
 
   pull_request:
     paths-ignore:
       - "doc*/**"
+      - "./*.ya?ml"
       - "**/*.md"
       - "**/*.rst"
 
   workflow_dispatch:
 
 jobs:
-  python:
-    runs-on: ${{ matrix.os }}
+  main:
     strategy:
       fail-fast: false
       matrix:
         os: [ubuntu-latest, macos-latest, windows-latest]
         python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
-        # 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
+        torch-version: ["1.11.0", "1.12.1", "1.13.1", "2.0.1", "2.1.2", "2.2.2"]
         exclude:
+          # 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: ubuntu-latest
             python-version: "3.12"
           - os: macos-latest
             python-version: "3.12"
           - os: windows-latest
             python-version: "3.12"
+          # PyTorch<1.13.0 does only support Python=<3.10
+          - python-version: "3.11"
+            torch-version: "1.11.0"
+          - python-version: "3.11"
+            torch-version: "1.12.1"
+          # On macOS and Windows, 1.13.x is also not supported for Python>=3.10
+          - os: macos-latest
+            python-version: "3.11"
+            torch-version: "1.13.1"
+          - os: windows-latest
+            python-version: "3.11"
+            torch-version: "1.13.1"
+
+    runs-on: ${{ matrix.os }}
 
     defaults:
       run:
-        shell: ${{ contains(matrix.os, 'windows') && 'powershell' || 'bash {0}' }}
+        shell: bash {0}
 
     steps:
       - name: Checkout code
@@ -57,11 +87,20 @@ jobs:
           python3 -m pip install --upgrade pip
           python3 -m pip install tox
 
-      - name: Test Python API
-        run: tox -e py
+      - name: Determine TOXENV
+        run: echo "TOXENV=py$(echo ${{ matrix.python-version }} | tr -d '.')-torch$(echo ${{ matrix.torch-version }} | tr -d '.')" >> $GITHUB_ENV
+
+      - name: Print TOXENV
+        run: echo "TOXENV is set to '${{ env.TOXENV }}'."
+
+      - name: Unittests with tox
+        run: tox -e ${{ env.TOXENV }}
 
       - name: Upload coverage to Codecov
         uses: codecov/codecov-action@v3
-        if: matrix.python-version == '3.11' && matrix.os == 'ubuntu-latest'
+        if: >
+          matrix.python-version == '3.11' &&
+          matrix.torch-version == '2.2.2' &&
+          matrix.os == 'ubuntu-latest'
         with:
           files: ./coverage.xml # optional
diff --git a/.github/workflows/release.yaml b/.github/workflows/release.yaml
index 75f66ae..bf9177d 100644
--- a/.github/workflows/release.yaml
+++ b/.github/workflows/release.yaml
@@ -1,3 +1,17 @@
+# This file is part of tad-dftd3.
+# SPDX-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 name: Build
 
 on:
diff --git a/tox.ini b/tox.ini
index 0360127..0c67add 100644
--- a/tox.ini
+++ b/tox.ini
@@ -1,4 +1,5 @@
 # This file is part of tad-dftd3.
+#
 # SPDX-Identifier: Apache-2.0
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
@@ -15,10 +16,30 @@
 [tox]
 min_version = 4.0
 isolated_build = True
-envlist = py{38,39,310,311}
+envlist =
+    py38-torch{1110,1121,1131,201,212,222},
+    py39-torch{1110,1121,1131,201,212,222},
+    py310-torch{1110,1121,1131,201,212,222},
+    py311-torch{1131,201,212,221}
 
 [testenv]
-deps = .[tox]
+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
+    torch1121: torch==1.12.1
+    torch1130: torch==1.13.0
+    torch1131: torch==1.13.1
+    torch200:  torch==2.0.0
+    torch201:  torch==2.0.1
+    torch210:  torch==2.1.0
+    torch211:  torch==2.1.1
+    torch212:  torch==2.1.2
+    torch220:  torch==2.2.0
+    torch221:  torch==2.2.1
+    torch222:  torch==2.2.2
+    .[tox]
 commands =
     pytest -vv {posargs: \
       -n logical \