--- name: deeptb-helper description: Operate the DeePTB Python package (Slater-Koster and E3 TB models): install via uv\/pip, prepare datasets (info.json, eigenvalues\/hamiltonian labels), generate config templates, train with dptb train, run inference\/plots with dptb run, and use bundled examples\/troubleshooting tips. Trigger when asked to install, configure, train, run, or debug DeePTB. --- # DeePTB Helper Use this skill to set up and run DeePTB (both SKTB and E3TB workflows). ## Quick Start Flow 1) **Install** (CPU\/GPU) using `references\/install.md`. 2) **Inspect examples** in `examples\/hBN` (SKTB) or `examples\/e3` (E3) for ready-to-run configs. 3) **Prepare data** and `info.json` per `references\/datasets.md`. 4) **Generate a config template** with `dptb config -tr [-sk|-skenv|-e3] `. 5) **Edit key sections**: `common_options`, `model_options` (match SK\/E3), `train_options`, and `data_options`. 6) **Train**: `dptb train [-o out_dir] [-i|-r ckpt]`. 7) **Evaluate\/plot**: `dptb run -i -o `; use `dptb bond ` to pick cutoffs. ## Essential Commands - `dptb --help` for CLI overview. - `dptb config -h` to list template modes. - `dptb bond [-c cutoff]` to inspect neighbor distances (helps choose `r_max`\/`rs`). - `dptb train -o ` to fit; `-i`\/`-r` continues from checkpoints. - `dptb run -i -o ` to predict\/plot bands or generate TBtrans inputs. - `uv run dptb ...` if using the uv-managed venv. ## When to Load References - Need install variants or env activation → read `references\/install.md`. - Need dataset layout, `info.json`, or label formats → read `references\/datasets.md`. - Need CLI examples\/templates for SKTB vs E3TB → read `references\/cli-cheatsheet.md`. ## Tips and Checks - Match `basis` in `run` scripts to training `basis`. - For GPU installs, ensure CUDA version matches torch_scatter wheel. - Keep `r_max` \/ `rs` consistent between data prep and model options. - If bands look misaligned, verify `bandinfo` window and that core bands are excluded. - Unit tests: `uv run pytest .\/dptb\/tests` (optional sanity check after install).