Add GPU-enabled CI

.github/workflows/base-ci.yaml

@@ -73,5 +73,4 @@ jobs:
         assert str(RDKIT_AVAILABLE).lower() == 'true'
 
     - name: Run tests
-      run: |
-        python -m pytest -n 4 -v --cov=openff/nagl --cov-config=setup.cfg --cov-append --cov-report=xml --color=yes openff/nagl/
+      run: python -m pytest -n logical --cov=openff/nagl --cov-config=pyproject.toml --cov-append --cov-report=xml --color=yes openff/nagl/

.github/workflows/dev-ci.yaml

@@ -106,5 +106,5 @@ jobs:
 
     - name: Run tests
       run: |
-        python -m pytest -n 4 -v --cov=openff/nagl --cov-config=setup.cfg --cov-append --cov-report=xml --color=yes openff/nagl/
+        python -m pytest -n 4 -v --cov=openff/nagl --cov-config=pyproject.toml --cov-append --cov-report=xml --color=yes openff/nagl/
 

.github/workflows/gh-ci.yaml

@@ -68,7 +68,6 @@ jobs:
         openeye-license-text: ${{ secrets.OE_LICENSE }}
         openeye-license-file: ${{ env.OE_LICENSE }}
 
-
     - name: Uninstall OpenEye
       if: matrix.include-openeye == false
       run: micromamba remove --force openeye-toolkits --yes || echo "openeye not installed"
@@ -98,16 +97,15 @@ jobs:
 
     - name: Run tests
       run: |
-        python -m pytest -v --cov=openff/nagl --cov-config=setup.cfg --cov-append --cov-report=xml --color=yes openff/nagl/
+        python -m pytest -v --cov=openff/nagl --cov-config=pyproject.toml --cov-append --cov-report=xml --color=yes openff/nagl/
 
     - name: codecov
-      uses: codecov/codecov-action@v4
+      uses: codecov/codecov-action@v5
       with:
         token: ${{ secrets.CODECOV_TOKEN }}
-        file: ./coverage.xml
+        files: ./coverage.xml
         verbose: True
         # name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}
-
 
   pylint_check:
     runs-on: ubuntu-latest

.github/workflows/gpu.yaml

@@ -0,0 +1,98 @@
+name: GPU-enabled CI
+on:
+  workflow_dispatch:
+  pull_request:
+    branches:
+      - "main"
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+jobs:
+  start-aws-runner:
+    runs-on: ubuntu-latest
+    permissions:
+      id-token: write
+      contents: read
+    outputs:
+      mapping: ${{ steps.aws-start.outputs.mapping }}
+    steps:
+      - name: Configure AWS credentials
+        uses: aws-actions/configure-aws-credentials@v4
+        with:
+          role-to-assume: arn:aws:iam::649715411074:role/gh-actions-runner-role
+          aws-region: us-east-1
+      - name: Create cloud runner
+        id: aws-start
+        uses: omsf-eco-infra/[email protected]
+        with:
+          provider: "aws"
+          action: "start"
+          aws_image_id: ami-0d5079d9be06933e5
+          aws_instance_type: g4dn.xlarge
+          # IAM default might be 5 GB?
+          aws_root_device_size: 125
+          aws_region_name: us-east-1
+          aws_home_dir: /home/ubuntu
+        env:
+          GH_PAT: ${{ secrets.GH_PAT }}
+  self-hosted-test:
+    runs-on: self-hosted
+    needs:
+      - start-aws-runner
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Print disk usage
+        run: "df -h"
+
+      - name: Print Docker details
+        run: "docker version || true"
+
+      - name: Setup Conda Environment
+        uses: mamba-org/setup-micromamba@v2
+        with:
+          environment-file: devtools/conda-envs/test_cuda_env.yaml
+
+      - name: Install Package
+        run: python -m pip install . --no-deps
+
+      - name: Double-check local installation
+        run: python -c "from openff.nagl import __version__; print(__version__)"
+
+      - name: Check that PyTorch can see CUDA
+        run: python -c "import torch; assert torch.cuda.is_available()"
+
+      - name: Check we can see DGL
+        run: python -c "import dgl; print(dgl.__version__)"
+
+      - name: Run tests
+        run: python -m pytest -n 4 -v --cov=openff/nagl --cov-config=pyproject.toml --cov-append --cov-report=xml --color=yes openff/nagl/
+
+  stop-aws-runner:
+    runs-on: ubuntu-latest
+    permissions:
+        id-token: write
+        contents: read
+    needs:
+      - start-aws-runner
+      - self-hosted-test
+    if: ${{ always() }}
+    steps:
+      - name: Configure AWS credentials
+        uses: aws-actions/configure-aws-credentials@v4
+        with:
+          role-to-assume: arn:aws:iam::649715411074:role/gh-actions-runner-role
+          aws-region: us-east-1
+      - name: Stop instances
+        uses: omsf-eco-infra/[email protected]
+        with:
+          provider: "aws"
+          action: "stop"
+          instance_mapping: ${{ needs.start-aws-runner.outputs.mapping }}
+          aws_region_name: us-east-1
+        env:
+          GH_PAT: ${{ secrets.GH_PAT }}

devtools/conda-envs/test_cuda_env.yaml

@@ -2,7 +2,7 @@
 name: openff-nagl-test-cuda
 channels:
   - openeye
-  - dglteam/label/cu117
+  - dglteam/label/th21_cu118
   - pytorch
   - nvidia
   - conda-forge
@@ -29,10 +29,14 @@ dependencies:
 
   # gcn
   - cudatoolkit
-  - dgl ==1.1.2
-  - pytorch >=2.0
+  - dgl ~=2.1
+  - torchdata
+  - torchvision
+  - torchaudio
+  - pytorch ==2.1
+  - pytorch-gpu  # is effectively a subpackage?
   - pytorch-lightning
-  - pytorch-cuda ==11.7
+  - pytorch-cuda ==11.8
 
   # parallelism
   - dask-jobqueue