restructured repository

.gitattributes

@@ -1 +1 @@
-benchmarks/reference/measurements.json filter=lfs diff=lfs merge=lfs -text
+benchmark/reference/measurements.json filter=lfs diff=lfs merge=lfs -text

.github/workflows/benchmark-test.yml

@@ -0,0 +1,45 @@
+name: Benchmark tests
+
+on:
+  push:
+    branches: [main]
+    paths: &benchmark-test-paths
+      - '.github/workflows/benchmark-test.yml'
+      - 'benchmark/**'
+      - 'website/_ext/benchmark_report.py'
+      - 'pixi.lock'
+      - 'pixi.toml'
+      - 'pyproject.toml'
+      - 'skala/src/**'
+  pull_request:
+    branches: [main]
+    paths: *benchmark-test-paths
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    env:
+      OMP_NUM_THREADS: 4
+    steps:
+    - uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4
+      with:
+        lfs: true
+
+    - name: Print CPU diagnostics
+      uses: ./.github/actions/cpu-diagnostics
+
+    - name: Setup Pixi
+      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      with:
+        pixi-version: v0.75.0
+        environments: default
+        activate-environment: true
+        locked: true
+        cache: false
+
+    - name: Run benchmark unit tests
+      run: pytest -v benchmark/tests/

.github/workflows/docs.yml

@@ -40,18 +40,18 @@ jobs:
 
       - name: Build documentation
         run: |
-          sphinx-build -b html docs docs/_build/html
-          touch docs/_build/html/.nojekyll
+          sphinx-build -b html website website/_build/html
+          touch website/_build/html/.nojekyll
 
       - name: Check external links
         run: >-
           sphinx-build -D nb_execution_mode=off -b linkcheck
-          docs docs/_build/linkcheck
+          website website/_build/linkcheck
 
       - name: Upload Pages artifact
         uses: actions/upload-pages-artifact@56afc609e74202658d3ffba0e8f6dda462b719fa # v3
         with:
-          path: docs/_build/html
+          path: website/_build/html
 
   deploy:
     needs: build

.github/workflows/examples.yml

@@ -5,9 +5,7 @@ on:
     branches: [main]
     paths: &gauxc-paths
       - '.github/workflows/examples.yml'
-      - 'examples/c/gauxc_integration/**'
-      - 'examples/cpp/gauxc_integration/**'
-      - 'examples/fortran/gauxc_integration/**'
+      - 'gauxc/**'
       - 'pixi.lock'
       - 'pixi.toml'
   pull_request:
@@ -141,7 +139,7 @@ jobs:
         GAUXC_ENABLE_MPI: ${{ matrix.toolchain == 'mpi' && 'ON' || 'OFF' }}
         GAUXC_ENABLE_OPENMP: ${{ matrix.toolchain == 'openmp' && 'ON' || 'OFF' }}
       run: |
-        cmake -B ../build_example -S examples/${{ matrix.example }}/gauxc_integration -G Ninja \
+        cmake -B ../build_example -S gauxc/examples/${{ matrix.example }}/gauxc_integration -G Ninja \
           -DSkala_GauXC_ENABLE_OPENMP="$GAUXC_ENABLE_OPENMP" \
           -DSkala_GauXC_ENABLE_MPI="$GAUXC_ENABLE_MPI" \
           -DSkala_GauXC_ENABLE_CUDA=OFF \

.github/workflows/gauxc-test.yml

@@ -0,0 +1,41 @@
+name: "GauXC tests"
+
+on:
+  push:
+    branches: [main]
+    paths: &gauxc-test-paths
+      - '.github/workflows/gauxc-test.yml'
+      - 'gauxc/**'
+      - 'pixi.lock'
+      - 'pixi.toml'
+      - 'pyproject.toml'
+  pull_request:
+    branches: [main]
+    paths: *gauxc-test-paths
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    env:
+      OMP_NUM_THREADS: 4
+    steps:
+    - uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4
+
+    - name: Print CPU diagnostics
+      uses: ./.github/actions/cpu-diagnostics
+
+    - name: Setup Pixi
+      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      with:
+        pixi-version: v0.75.0
+        environments: default
+        activate-environment: true
+        locked: true
+        cache: false
+
+    - name: Run GauXC unit tests
+      run: pytest -v gauxc/tests/

.github/workflows/lint.yml

@@ -0,0 +1,29 @@
+name: Lint
+
+on:
+  push:
+    branches: [main]
+  pull_request:
+    branches: [main]
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  lint:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4
+
+    - name: Setup Pixi
+      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      with:
+        pixi-version: v0.75.0
+        environments: lint
+        activate-environment: true
+        locked: true
+        cache: false
+
+    - name: Run pre-commit hooks
+      run: pre-commit run --all-files

.github/workflows/model-benchmark.yml

@@ -9,11 +9,10 @@ on:
       - 'pixi.lock'
       - 'pixi.toml'
       - 'pyproject.toml'
-      - 'src/skala/__init__.py'
-      - 'src/skala/features.py'
-      - 'src/skala/functional/**'
-      - 'tests/test_traced_model_comparison.py'
-      - 'tools/verify_gpu.py'
+      - 'model/**'
+      - 'skala/src/skala/__init__.py'
+      - 'skala/src/skala/features.py'
+      - 'skala/src/skala/functional/**'
   pull_request:
     branches: [main]
     paths: *model-benchmark-paths
@@ -49,11 +48,11 @@ jobs:
     - name: Run CPU model benchmarks
       run: >-
         pytest -v -m model_benchmark -k cpu
-        tests/test_traced_model_comparison.py
+        model/tests/test_traced_model_comparison.py
 
   gpu:
     name: GPU model benchmark
-    runs-on: microsoft-skala-gpu-pool
+    runs-on: microsoft-skala-small-gpu-pool
     env:
       OMP_NUM_THREADS: 4
       MKL_NUM_THREADS: 4
@@ -80,4 +79,4 @@ jobs:
     - name: Run GPU model benchmarks
       run: >-
         pytest -v -m model_benchmark -k cuda
-        tests/test_traced_model_comparison.py
+        model/tests/test_traced_model_comparison.py

.github/workflows/model-examples.yml

@@ -5,12 +5,11 @@ on:
     branches: [main]
     paths: &model-example-paths
       - '.github/workflows/model-examples.yml'
-      - 'examples/cpp/cpp_integration/**'
-      - 'examples/fortran/ftorch_integration/**'
+      - 'model/examples/**'
+      - 'model/src/**'
       - 'pixi.lock'
       - 'pixi.toml'
-      - 'pyproject.toml'
-      - 'src/skala/**'
+      - 'skala/src/skala/**'
   pull_request:
     branches: [main]
     paths: *model-example-paths
@@ -67,7 +66,8 @@ jobs:
 
     - name: Generate features
       run: >-
-        python examples/cpp/cpp_integration/prepare_inputs.py --output-dir features
+        python model/examples/cpp/cpp_integration/prepare_inputs.py
+        --output-dir features
 
     - name: Upload features
       uses: actions/upload-artifact@ea165f8d65b6e75b540449e92b4886f43607fa02 # v4
@@ -98,7 +98,7 @@ jobs:
 
     - name: Configure and build project
       run: |
-        cmake -B build_example -S examples/cpp/cpp_integration -G Ninja
+        cmake -B build_example -S model/examples/cpp/cpp_integration -G Ninja
         cmake --build build_example
 
     - name: Download features
@@ -141,7 +141,7 @@ jobs:
 
     - name: Configure, build, and install project
       run: |
-        cmake -B build_example -S examples/fortran/ftorch_integration -G Ninja \
+        cmake -B build_example -S model/examples/fortran/ftorch_integration -G Ninja \
           -DCMAKE_INSTALL_PREFIX="$CONDA_PREFIX"
         cmake --build build_example
         cmake --install build_example

.github/workflows/model-test.yml

@@ -0,0 +1,42 @@
+name: Model tests
+
+on:
+  push:
+    branches: [main]
+    paths: &model-test-paths
+      - '.github/workflows/model-test.yml'
+      - 'model/**'
+      - 'pixi.lock'
+      - 'pixi.toml'
+      - 'pyproject.toml'
+      - 'skala/src/**'
+  pull_request:
+    branches: [main]
+    paths: *model-test-paths
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    env:
+      OMP_NUM_THREADS: 4
+    steps:
+    - uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4
+
+    - name: Print CPU diagnostics
+      uses: ./.github/actions/cpu-diagnostics
+
+    - name: Setup Pixi
+      uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1
+      with:
+        pixi-version: v0.75.0
+        environments: default
+        activate-environment: true
+        locked: true
+        cache: false
+
+    - name: Run model unit tests
+      run: pytest -v model/tests/test_model.py model/tests/test_utils.py

.github/workflows/pypi.yml

@@ -61,13 +61,14 @@ jobs:
         cache: false
 
     - name: Build conda artifact
-      run: pixi publish --path . --target-dir dist-conda
+      run: pixi publish --path skala --target-dir dist-conda
 
     - name: Store conda artifact
       uses: actions/upload-artifact@ea165f8d65b6e75b540449e92b4886f43607fa02 # v4
       with:
         name: skala-conda-pkg
         path: dist-conda/*.conda
+        if-no-files-found: error
 
   publish-to-pypi:
     name: Publish to PyPI