Improve Vxc Screening

.github/workflows/test.yml

@@ -30,14 +30,9 @@ jobs:
 
     - name: Run pre-commit hooks
       run: |
-        pre-commit install
         pre-commit run --all-files
       shell: micromamba-shell {0}
 
-    - name: Run mypy
-      run: mypy .
-      shell: micromamba-shell {0}
-
   test:
     runs-on: ubuntu-latest
     needs:
@@ -81,3 +76,33 @@ jobs:
         --pyargs skala
         tests/
       shell: micromamba-shell {0}
+
+  profiling:
+    name: "Profiling (Python=3.12 & PySCF=2.13.1)"
+    runs-on: ubuntu-latest
+    needs:
+      - lint
+    env:
+      OMP_NUM_THREADS: 4
+    steps:
+    - uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4
+
+    - name: Setup micromamba
+      uses: mamba-org/setup-micromamba@4b9113af4fba0e9e1124b252dd6497a419e7396d # v1
+      with:
+        environment-file: environment-cpu.yml
+        environment-name: skala
+        cache-environment: true
+        cache-downloads: true
+        create-args: >-
+          python=3.12
+          pyscf=2.13.1
+
+    - name: Install package in development mode
+      run: |
+        pip install -e . --no-deps
+      shell: micromamba-shell {0}
+
+    - name: Run profiling tests
+      run: pytest -v -m profiling tests/test_ao_screening_benchmark.py
+      shell: micromamba-shell {0}

.pre-commit-config.yaml

@@ -10,3 +10,18 @@ repos:
       # Run the formatter.
       - id: ruff-format
         args: [--config, pyproject.toml]
+
+  - repo: https://github.com/srstevenson/nb-clean
+    rev: f745b986570ef12cfbe0cfe20a7e0271c328914f  # frozen: 4.0.1
+    hooks:
+      - id: nb-clean
+
+  - repo: local
+    hooks:
+      - id: mypy
+        name: mypy
+        entry: mypy
+        language: system
+        args: [--config-file, pyproject.toml, --num-workers, "4", .]
+        pass_filenames: false
+        always_run: true

benchmarks/.gitignore

@@ -0,0 +1 @@
+results/