CLI reference
The commands below are installed via:
pip install 'qe-to-tcad[tcad]'
qe-bridge
Main pipeline: Materials Project → Quantum ESPRESSO → TCAD JSON export.
qe-bridge <chemical_formula> [options]
Arguments
| Argument | Description |
|---|---|
chemical_formula | Symbol or formula (e.g. C, Si, SiGe) |
Common options
| Option | Description |
|---|---|
--epsilon MODE | ε source: empiric (fast, recommended), compute (epsilon.x), mp (Materials Project), ask (interactive prompt) |
--pw PATH | Path to pw.x |
--nproc N | Number of MPI processes |
--qe-path PATH | QE bin directory |
--help | Show help |
Examples
qe-bridge SiGe --epsilon empiric
qe-bridge Si --nproc 8 --epsilon compute
qe-bridge Ge --pw /opt/qe/bin/pw.x
API key and Docker
qe-bridge requires MP_API_KEY (see Installation).
Under Docker without -it, always pass --epsilon (no Y/N prompt).
qe-plot
Plots the dielectric function ε(ω) for a material that has already been computed.
qe-plot <chemical_formula>
Examples
qe-plot SiGe
qe-plot C
qe-tcad
Runs a 1D device simulation (diode or transistor) from exported data.
qe-tcad <chemical_formula> <device>
| Argument | Values |
|---|---|
chemical_formula | e.g. Si, SiGe, C |
device | diode or transistor |
Examples
qe-tcad SiGe diode
qe-tcad SiGe transistor
python3 -m qe_to_tcad
Equivalent to qe-bridge:
python3 -m qe_to_tcad Si
Utility scripts (source repository)
| Command | Description |
|---|---|
python3 fetcher.py <formula> | Direct orchestrator |
python3 qe_runner.py <file.in> | Low-level QE execution |
python3 plotter.py <file.dat> | Plot ε(ω) (low-level equivalent of qe-plot) |
python3 plot_convergence.py <mat> | Convergence curves |
python3 plot_complet.py <json> diode|transistor | DEVSIM validation (low-level equivalent of qe-tcad) |
python3 convergence_manager.py | Standalone convergence |
Tests
python3 -m pytest tests/ -v
python3 verify_convergence_manager.py