qe-to-tcad

Automated bridge from Quantum ESPRESSO to TCAD-ready material data (optical / dielectric properties and simple 1D device checks).

Public docs: quantum-arise-acad.github.io/site_tcad

What you get

Install (PyPI)

pip install --upgrade 'qe-to-tcad[tcad]'

qe-bridge --help
qe-plot --help
qe-tcad --help

Requirements for the Python package:

• Python 3.10+
• Quantum ESPRESSO (pw.x, optionally epsilon.x) and MPI on the host
• Materials Project API key (MP_API_KEY, 32 characters)

export MP_API_KEY="your_32_char_key"
export QE_PW="/path/to/pw.x"   # if pw.x is not in PATH

Optional .env in the run directory:

MP_API_KEY=your_32_char_key
QE_PW=/usr/bin/pw.x
MPI_NPROC=4

Quick start (PyPI)

mkdir -p ~/qe_runs && cd ~/qe_runs
qe-bridge SiGe
qe-plot SiGe
qe-tcad SiGe diode
qe-tcad SiGe transistor

Dielectric / optical Phase 4 (epsilon.x) is optional and expensive:

qe-bridge SiGe                 # default --epsilon ask
qe-bridge SiGe --epsilon empiric
qe-bridge SiGe --epsilon compute
qe-bridge SiGe --epsilon mp

• ask (default): Materials Project ε₀ if available; otherwise prompt; N → empirical table
• empiric / mp: skip epsilon.x when possible
• compute: force epsilon.x

The JSON under parsed_data/ always includes dielectric_constant and dielectric_source.

Docker (all-in-one)

Image: lauryneelv/qe-to-tcad:0.2.7 (also :latest)
Includes Quantum ESPRESSO, DEVSIM, and the three commands.

export MP_API_KEY="your_32_char_key"
mkdir -p ~/qe_runs && cd ~/qe_runs

# Prefer an explicit --epsilon mode in Docker (no TTY → no Y/N prompt).
docker run --rm -e MP_API_KEY -v "$PWD:/data" -w /data \
  lauryneelv/qe-to-tcad:0.2.7 SiGe --epsilon empiric

docker run --rm -v "$PWD:/data" -w /data \
  --entrypoint qe-plot lauryneelv/qe-to-tcad:0.2.7 SiGe

docker run --rm -v "$PWD:/data" -w /data \
  --entrypoint qe-tcad lauryneelv/qe-to-tcad:0.2.7 SiGe diode

Notes:

• If you use sudo docker, pass the key in the command: -e MP_API_KEY="your_32_char_key" (sudo drops a prior export).
• Without -it, --epsilon ask skips the prompt and uses empiric when MP has no ε₀. Use --epsilon compute / empiric / mp, or add -it for the interactive prompt.
• On Apple Silicon Macs, add --platform linux/amd64 if the image has no arm64 build yet.

Typical outputs (run directory)

parsed_data/          # TCAD JSON
epsilon_out/          # epsilon.x data (if computed)
plots/                # dielectric figures
tcad_outputs/         # diode / transistor validation PNGs

License

MIT — see LICENSE.