CLI reference

The edl command is installed by pip install -e ..

edl simulate

Run the Gouy-Chapman-Stern solver for a single operating point and write the sweep as JSON.

edl simulate --concentration 0.1 --valence 1 \
             --stern-thickness 3.0 --stern-permittivity 6.0 \
             --e-min -0.4 --e-max 0.4 --n-points 81 \
             --output sim.json

edl generate

Generate a training dataset under the default sampling bounds.

edl generate --n-samples 1000 --seed 0 \
             --output data/processed/dataset.parquet

edl train

Train the MLP surrogate with optional MLflow tracking.

edl train --data data/processed/dataset.parquet \
          --checkpoint data/models/model.pt \
          --epochs 200 --batch-size 256 --lr 1e-3 \
          --mlflow-experiment edl-ml

edl tune

Launch an Optuna TPE study.

edl tune --data data/processed/dataset.parquet \
         --n-trials 40 --timeout 1800 \
         --storage sqlite:///edl.db \
         --out data/models/best_config.json

edl evaluate

Compute metrics and plot parity + residual histograms on the held-out test split.

edl evaluate --checkpoint data/models/model.pt \
             --data data/processed/dataset.parquet \
             --figures-dir reports/figures

edl predict

Predict a full C_dl(E) curve at a single operating point.

edl predict --checkpoint data/models/model.pt \
            --concentration 0.05 --valence 1 \
            --e-min -0.3 --e-max 0.3 --n-points 61