Add AO screening benchmarks

AGENTS.md

@@ -33,6 +33,8 @@ SkalaXC's bundled model selectors are `LDA`, `PBE`, and `TPSS`, or an explicit `
    ```bash
   pixi install --locked -e default
    ```
+  On Linux x86_64 with a CUDA 12-compatible driver, use `pixi install --locked -e dev`
+  for the GPU-enabled superset with profiling, IPython, notebook, and plotting tools.
 3. **Pre-commit hooks** (required before committing):
    ```bash
   pixi run -e default pre-commit install

CONTRIBUTING.md

@@ -23,6 +23,16 @@ pixi install --locked -e default
 pixi run -e default pre-commit install
 ```
 
+On Linux x86_64 with a CUDA 12-compatible driver, the `dev` environment is the
+GPU-enabled development superset. It adds GPU4PySCF, profiling, IPython, a
+notebook kernel, and plotting tools while retaining the default test, lint,
+model, and benchmark tooling:
+
+```bash
+pixi install --locked -e dev
+pixi run -e dev ipython
+```
+
 Run the standard checks in their Pixi environments:
 
 ```bash

README.md

@@ -90,7 +90,8 @@ pip install skala-cuda12x
 
 The `skala-cuda13x` package is available for CUDA 13.
 
-For a reproducible source environment, choose one of the locked GPU environments:
+For a reproducible source environment, choose one of the locked GPU compatibility
+environments:
 
 | Environment | CUDA | PyTorch |
 |---|---:|---:|

benchmarks/.gitignore

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