Unify PySCF and GPU4PySCF nuclear-gradient computation

.github/actions/setup-pixi/action.yml

@@ -0,0 +1,34 @@
+name: Setup Pixi
+description: Install Pixi and activate a locked project environment.
+
+inputs:
+  environment:
+    description: Pixi environment to install and activate.
+    required: true
+  working-directory:
+    description: Directory containing the Pixi project.
+    required: false
+    default: ''
+  pixi-bin-path:
+    description: Optional path at which to install the Pixi binary.
+    required: false
+    default: ''
+  post-cleanup:
+    description: Whether to remove Pixi and its environment after the job.
+    required: false
+    default: 'false'
+
+runs:
+  using: composite
+  steps:
+    - name: Setup Pixi
+      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      with:
+        pixi-version: v0.78.0
+        working-directory: ${{ inputs.working-directory }}
+        pixi-bin-path: ${{ inputs.pixi-bin-path }}
+        environments: ${{ inputs.environment }}
+        activate-environment: true
+        locked: true
+        cache: false
+        post-cleanup: ${{ inputs.post-cleanup }}

.github/workflows/benchmark-test.yml

@@ -5,6 +5,7 @@ on:
     branches: [main]
     paths: &benchmark-test-paths
       - '.github/workflows/benchmark-test.yml'
+      - '.github/actions/setup-pixi/**'
       - 'benchmark/**'
       - 'website/_ext/benchmark_report.py'
       - 'pixi.lock'
@@ -33,13 +34,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: default
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: default
 
     - name: Run benchmark unit tests
       run: pytest -v benchmark/tests/

.github/workflows/docs.yml

@@ -5,6 +5,7 @@ on:
     branches: [main]
     paths: &docs-paths
       - '.github/workflows/docs.yml'
+      - '.github/actions/setup-pixi/**'
       - 'benchmark/pyproject.toml'
       - 'pixi.lock'
       - 'pixi.toml'
@@ -38,13 +39,9 @@ jobs:
         uses: ./.github/actions/cpu-diagnostics
 
       - name: Setup Pixi
-        uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+        uses: ./.github/actions/setup-pixi
         with:
-          pixi-version: v0.75.0
-          environments: docs
-          activate-environment: true
-          locked: true
-          cache: false
+          environment: docs
 
       - name: Build documentation
         run: |

.github/workflows/examples.yml

@@ -5,6 +5,7 @@ on:
     branches: [main]
     paths: &gauxc-paths
       - '.github/workflows/examples.yml'
+      - '.github/actions/setup-pixi/**'
       - 'gauxc/**'
       - 'pixi.lock'
       - 'pixi.toml'
@@ -27,13 +28,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: assets
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: assets
 
     - name: Download checkpoint
       run: >-
@@ -86,14 +83,10 @@ jobs:
       uses: ./skala/.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./skala/.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
         working-directory: skala
-        environments: ${{ matrix.environment }}
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: ${{ matrix.environment }}
 
     - name: Checkout development GauXC
       if: ${{ matrix.source == 'development' }}

.github/workflows/gauxc-test.yml

@@ -5,6 +5,7 @@ on:
     branches: [main]
     paths: &gauxc-test-paths
       - '.github/workflows/gauxc-test.yml'
+      - '.github/actions/setup-pixi/**'
       - 'gauxc/**'
       - 'pixi.lock'
       - 'pixi.toml'
@@ -29,13 +30,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: default
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: default
 
     - name: Run GauXC unit tests
       run: pytest -v gauxc/tests/

.github/workflows/lint.yml

@@ -17,13 +17,9 @@ jobs:
     - uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: lint
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: lint
 
     - name: Run pre-commit hooks
       run: pre-commit run --all-files

.github/workflows/model-benchmark.yml

@@ -5,6 +5,7 @@ on:
     branches: [main]
     paths: &model-benchmark-paths
       - '.github/workflows/model-benchmark.yml'
+      - '.github/actions/setup-pixi/**'
       - 'conftest.py'
       - 'pixi.lock'
       - 'pixi.toml'
@@ -35,14 +36,10 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
+        environment: default
         pixi-bin-path: ${{ runner.temp }}/bin/pixi
-        environments: default
-        activate-environment: true
-        locked: true
-        cache: false
         post-cleanup: true
 
     - name: Run CPU model benchmarks
@@ -63,14 +60,10 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
+        environment: gpu-cuda12-torch213
         pixi-bin-path: ${{ runner.temp }}/bin/pixi
-        environments: gpu-cuda12-torch213
-        activate-environment: true
-        locked: true
-        cache: false
         post-cleanup: true
 
     - name: Verify CUDA is available

.github/workflows/model-examples.yml

@@ -5,6 +5,7 @@ on:
     branches: [main]
     paths: &model-example-paths
       - '.github/workflows/model-examples.yml'
+      - '.github/actions/setup-pixi/**'
       - 'model/examples/**'
       - 'model/src/**'
       - 'pixi.lock'
@@ -29,13 +30,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: assets
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: assets
 
     - name: Download checkpoint
       run: >-
@@ -56,13 +53,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: default
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: default
 
     - name: Generate features
       run: >-
@@ -88,13 +81,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: cpp-integration
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: cpp-integration
 
     - name: Configure and build project
       run: |
@@ -131,13 +120,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: ftorch
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: ftorch
 
     - name: Configure, build, and install project
       run: |

.github/workflows/model-test.yml

@@ -5,6 +5,7 @@ on:
     branches: [main]
     paths: &model-test-paths
       - '.github/workflows/model-test.yml'
+      - '.github/actions/setup-pixi/**'
       - 'model/**'
       - 'pixi.lock'
       - 'pixi.toml'
@@ -30,13 +31,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: default
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: default
 
     - name: Run model unit tests
       run: pytest -v model/tests/test_model.py model/tests/test_utils.py

.github/workflows/pypi.yml

@@ -23,13 +23,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: release
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: release
 
     - name: Build a binary wheel and a source tarball
       run: python tools/build_release.py ${{ matrix.package }}
@@ -52,13 +48,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: release
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: release
 
     - name: Build conda artifact
       run: pixi publish --path skala --target-dir dist-conda

.github/workflows/skala-test.yml

@@ -5,6 +5,7 @@ on:
     branches: [main]
     paths: &skala-test-paths
       - '.github/workflows/skala-test.yml'
+      - '.github/actions/setup-pixi/**'
       - 'pixi.lock'
       - 'pixi.toml'
       - 'pyproject.toml'
@@ -48,13 +49,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: ${{ matrix.environment }}
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: ${{ matrix.environment }}
 
     - name: Run tests with coverage
       run: >-
@@ -88,14 +85,10 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
+        environment: ${{ matrix.environment }}
         pixi-bin-path: ${{ runner.temp }}/bin/pixi
-        environments: ${{ matrix.environment }}
-        activate-environment: true
-        locked: true
-        cache: false
         post-cleanup: true
 
     - name: Verify CUDA is available
@@ -122,13 +115,9 @@ jobs:
       uses: ./.github/actions/cpu-diagnostics
 
     - name: Setup Pixi
-      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      uses: ./.github/actions/setup-pixi
       with:
-        pixi-version: v0.75.0
-        environments: test-py312-pyscf214-torch213
-        activate-environment: true
-        locked: true
-        cache: false
+        environment: test-py312-pyscf214-torch213
 
     - name: Run profiling tests
       run: pytest -v -m profiling skala/tests/