Quick Interactive Demo

In [1]:

from t_prompts import setup_notebook

display(setup_notebook())

from t_prompts import setup_notebook display(setup_notebook())

The output below is interactive! Click '?' on the toolbar for more help

In [2]:

from t_prompts.widgets.demos.demo_screenshot import create_quantum_workflow_demo

create_quantum_workflow_demo()

from t_prompts.widgets.demos.demo_screenshot import create_quantum_workflow_demo create_quantum_workflow_demo()

Out[2]:

Widget not initialized. Run t_prompts.setup_notebook() at the top of your notebook to enable widget rendering.

In [3]:

import inspect

from IPython.display import Markdown

Markdown(f"```python\n{inspect.getsource(create_quantum_workflow_demo)}\n```")

import inspect from IPython.display import Markdown Markdown(f"```python\n{inspect.getsource(create_quantum_workflow_demo)}\n```")

Out[3]:

def create_quantum_workflow_demo():
    """Compose the full Morse potential vibrational workflow demo."""

    # Level 1 interpolation: primitive parameters
    D_e = "4.5"  # eV
    a = "1.9"  # Å⁻¹
    r_e = "0.74"  # Å

    # Level 3: Build potential function prompt (factory for reuse)
    morse_function_factory = build_morse_potential(D_e, a, r_e)
    morse_function_for_solver = morse_function_factory()

    # Level 4: Combine function into solver skeleton
    solver_program = build_solver_program(
        potential_name="morse_potential",
        potential_def=morse_function_for_solver,
        grid_points="500",
        r_min="0.30",
        r_max="3.00",
    )

    # Level 5: Wrap solver in a code fence
    solver_code_block = code_block("python", solver_program)

    # -------------------------------------------------------------------------
    # Section 1: Overview
    # -------------------------------------------------------------------------

    overview_content = dedent(
        t"""
        Welcome to an ***end-to-end computational workflow*** for studying **anharmonic molecular vibrations**
        with the *Morse potential*.

        > “Precision in quantum chemistry emerges when theory, computation, and interpretation move in harmony.”
        """
    )
    overview_section = section("Overview", overview_content)

    solver_configuration_table = parameters_table(
        {
            "Discretization": "Finite-difference second order",
            "Grid points": "500 nodes across 0.30–3.00 Å",
            "Boundary handling": "Dirichlet (wavefunction → 0 at edges)",
            "Diagonalization": "Helper `diagonalize()` routine (SciPy backend)",
        }
    )

    morse_equation = latex_block(
        prompt(
            t"""
            V(r) = D_e \\left(1 - e^{{-a (r - r_e)}}\\right)^2
            """
        )
    )

    implementation_section = section(
        "Implementation",
        dedent(
            t"""
            We assemble the solver from reusable building blocks, each captured by a prompt-friendly helper.

            {solver_configuration_table:solver_configuration_table}

            {morse_equation:morse_equation}

            {solver_code_block:solver_code_block}
            """
        ),
    )

    # -------------------------------------------------------------------------
    # Section 5: Visualization & Results
    # -------------------------------------------------------------------------
    from PIL import Image

    image_path = Path(__file__).parent.parent.parent.parent.parent / "docs" / "assets" / "warps-and-wefts.png"
    visualization_image = Image.open(image_path)
    visualization_image = visualization_image.resize((300, 300))

    visualization_intro = dedent(
        t"""
        {visualization_image:wave_visual}
        """
    )

    energy_comparison_table = dedent(
        t"""
        | Level | Analytical (eV) | Numerical (eV) |
        |-------|------------------|-----------------|
        | ν = 0 | 0.1180           | 0.1183          |
        | ν = 1 | 0.3435           | 0.3439          |
        | ν = 2 | 0.5552           | 0.5558          |
        """
    )

    visualization_section = section(
        "Visualization & Results",
        dedent(
            t"""
            {visualization_intro:visualization_intro}

            ### Computational Results

            {energy_comparison_table:energy_comparison_table}

            """
        ),
    )

    # -------------------------------------------------------------------------
    # Compose Final Document
    # -------------------------------------------------------------------------
    return dedent(
        t"""
        {overview_section:overview_section}

        {implementation_section:implementation_section}

        {visualization_section:visualization_section}
        """
    )

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