quantui 0.5.1__py3-none-any.whl

quantui-0.5.1.dist-info/METADATA

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+Metadata-Version: 2.4
+Name: quantui
+Version: 0.5.1
+Summary: An open-source frontend for DFT and post-HF quantum chemistry with PySCF
+Author-email: Jonathan Schultz <nccu-schultz-lab@users.noreply.github.com>
+License: MIT License
+        
+        Copyright (c) 2026 The Schultz Lab, North Carolina Central University
+        
+        Permission is hereby granted, free of charge, to any person obtaining a copy
+        of this software and associated documentation files (the "Software"), to deal
+        in the Software without restriction, including without limitation the rights
+        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+        copies of the Software, and to permit persons to whom the Software is
+        furnished to do so, subject to the following conditions:
+        
+        The above copyright notice and this permission notice shall be included in all
+        copies or substantial portions of the Software.
+        
+        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+        SOFTWARE.
+        
+Project-URL: Homepage, https://github.com/The-Schultz-Lab/QuantUI
+Project-URL: Source, https://github.com/The-Schultz-Lab/QuantUI
+Project-URL: Documentation, https://the-schultz-lab.github.io/QuantUI/
+Project-URL: Changelog, https://github.com/The-Schultz-Lab/QuantUI/blob/main/CHANGELOG.md
+Project-URL: Issues, https://github.com/The-Schultz-Lab/QuantUI/issues
+Keywords: quantum chemistry,DFT,PySCF,jupyter,voila,frontend,computational chemistry
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Intended Audience :: Education
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: POSIX :: Linux
+Classifier: Operating System :: MacOS
+Classifier: Environment :: Web Environment
+Classifier: Framework :: Jupyter
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: jupyter<2,>=1.0.0
+Requires-Dist: ipywidgets<9,>=8.0.0
+Requires-Dist: notebook<8,>=7.0.0
+Requires-Dist: numpy<3,>=1.24.0
+Requires-Dist: requests<3,>=2.28.0
+Requires-Dist: py3Dmol<3,>=2.0.0
+Requires-Dist: matplotlib<4,>=3.7.0
+Requires-Dist: plotly<7,>=5.0.0
+Requires-Dist: plotlymol<1,>=0.2.1
+Provides-Extra: pyscf
+Requires-Dist: pyscf<3,>=2.13.0; extra == "pyscf"
+Requires-Dist: pyscf-properties; extra == "pyscf"
+Provides-Extra: ase
+Requires-Dist: ase<4,>=3.22.0; extra == "ase"
+Provides-Extra: app
+Requires-Dist: voila<0.6,>=0.5.0; extra == "app"
+Requires-Dist: ipykernel<8,>=6.0.0; extra == "app"
+Provides-Extra: gpu-cuda12x
+Requires-Dist: gpu4pyscf-cuda12x; extra == "gpu-cuda12x"
+Requires-Dist: cupy-cuda12x; extra == "gpu-cuda12x"
+Requires-Dist: cutensor-cu12; extra == "gpu-cuda12x"
+Provides-Extra: gpu-cuda13x
+Requires-Dist: gpu4pyscf-cuda13x; extra == "gpu-cuda13x"
+Requires-Dist: cupy-cuda13x; extra == "gpu-cuda13x"
+Requires-Dist: cutensor-cu13; extra == "gpu-cuda13x"
+Provides-Extra: notebook
+Requires-Dist: nbmake>=1.4.0; extra == "notebook"
+Requires-Dist: ipykernel<8,>=6.0.0; extra == "notebook"
+Provides-Extra: dev
+Requires-Dist: pytest>=7.0.0; extra == "dev"
+Requires-Dist: pytest-cov>=4.0.0; extra == "dev"
+Requires-Dist: pytest-mock>=3.10.0; extra == "dev"
+Requires-Dist: pytest-xdist>=3.0.0; extra == "dev"
+Requires-Dist: mypy>=1.0.0; extra == "dev"
+Requires-Dist: types-requests>=2.28.0; extra == "dev"
+Requires-Dist: black~=26.5.1; python_version >= "3.10" and extra == "dev"
+Requires-Dist: black~=25.11.0; python_version < "3.10" and extra == "dev"
+Requires-Dist: ruff~=0.16.0; extra == "dev"
+Requires-Dist: pre-commit>=3.7.0; extra == "dev"
+Dynamic: license-file
+
+# QuantUI
+
+[![PyPI](https://img.shields.io/pypi/v/quantui)](https://pypi.org/project/quantui/)
+[![CI](https://github.com/The-Schultz-Lab/QuantUI/actions/workflows/ci.yml/badge.svg)](https://github.com/The-Schultz-Lab/QuantUI/actions/workflows/ci.yml)
+[![Docs](https://img.shields.io/badge/docs-GitHub%20Pages-blue)](https://the-schultz-lab.github.io/QuantUI/)
+[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://github.com/The-Schultz-Lab/QuantUI/blob/main/LICENSE)
+[![Python](https://img.shields.io/badge/python-3.9%20|%203.10%20|%203.11-blue)](https://www.python.org)
+
+A powerful open-source frontend for DFT and post-HF quantum chemistry.
+QuantUI puts [PySCF](https://pyscf.org) behind an interactive Jupyter/Voilà
+UI so you can build molecules, run calculations locally, and visualize the
+results — no cluster account, no SLURM, no queueing.
+
+Developed by the
+[Schultz Lab, North Carolina Central University](https://github.com/The-Schultz-Lab)
+as an open alternative to closed-source GUI workflows. Equally suitable for
+research and classroom use.
+
+---
+
+## What it does
+
+- **Molecule input** — paste XYZ coordinates, browse an indexed three-tier
+  bundled library (20 presets + 156 curated molecules + ~1,900 QM9 structures,
+  searchable by name/formula), or run a structure search by name, SMILES,
+  InChI, PubChem CID, InChIKey, or CAS number (PubChem → NCI CACTUS → offline
+  bundled-library fallback; SMILES/InChI resolve locally with no network)
+- **Offline-first** — runs with no internet: the bundled molecule library and
+  the 3D viewer's JavaScript (3Dmol.js) are vendored, so structure lookup and
+  every 3D view work in an air-gapped classroom. (Network is used only for the
+  optional live PubChem/CACTUS search.)
+- **3D visualization** — interactive py3Dmol viewer (py3Dmol-first; optional
+  plotlymol3d fallback for non-trajectory tasks). A capability-aware backend
+  router picks the right renderer per task, and a Status-tab toggle persists
+  your default-backend preference between sessions
+- **In-session calculations** — RHF, UHF, 9 DFT functionals, MP2, CCSD,
+  CCSD(T), NMR shielding, TD-DFT UV-Vis, and 1D PES scans via PySCF, running
+  in your Python kernel (no batch submission)
+- **Implicit solvent** — PCM solvation (Water, Ethanol, THF, DMSO,
+  Acetonitrile) via a single checkbox
+- **Rich results** — total energy, HOMO-LUMO gap, Mulliken charges, dipole
+  moment, thermochemistry (H, S, G at 298 K), IR spectrum chart (stick and
+  Lorentzian-broadened), ¹H/¹³C NMR chemical shifts, orbital energy-level
+  diagram, HOMO/LUMO isosurface (cube-file rendering with toggle for HOMO-1,
+  HOMO, LUMO, LUMO+1), and a side-by-side comparison table for multiple
+  calculations
+- **Geometry optimization** — BFGS optimizer with step-by-step trajectory
+  animation; vibrational frequency analysis with animated normal modes,
+  user-tunable playback FPS, and a per-result-directory disk cache so mode
+  switches on repeat visits and history replay are instant
+- **Results persistence** — every calculation is saved automatically to a
+  timestamped directory; a built-in browser lets you reload past results
+  after a kernel restart; the full `pyscf.log` is shown inline
+- **Structure exports** — download XYZ, MOL/SDF, or PDB files alongside the
+  saved results; script export for a standalone `.py` file
+- **Plot export** — save IR, UV-Vis, PES, and orbital diagrams as standalone
+  HTML
+- **Optional GPU acceleration** — when [gpu4pyscf](https://github.com/pyscf/gpu4pyscf)
+  and a CUDA-capable NVIDIA GPU are present, SCF calculations auto-offload
+  via `mf.to_gpu()` (RHF / UHF / RKS / UKS supported; CCSD(T) stays on CPU).
+  The Status tab + every result card show which compute device was used.
+  Set `QUANTUI_DISABLE_GPU=1` to force CPU even when the GPU is available.
+- **Timing calibration** — one-click benchmark suite populates the time
+  estimator with real machine data so predictions are accurate from the first run
+- **Voilà app mode** — serve the notebook as a polished widget-only UI (no
+  code visible), with Light/Dark themes, a dedicated output log, and an
+  in-app bug-report form
+
+---
+
+## Platform requirements
+
+| Platform | Works? | Notes |
+| --- | --- | --- |
+| Linux / macOS | Full | PySCF installs natively |
+| WSL (Windows) | Full | Use an Ubuntu WSL environment |
+| Windows (native) | Partial | All UI and visualization features work; PySCF calculations require the Apptainer container |
+
+### Windows users: Apptainer container
+
+PySCF does not install on Windows natively. The
+[`apptainer/quantui.def`](https://github.com/The-Schultz-Lab/QuantUI/blob/main/apptainer/quantui.def) container bundles
+the complete environment and runs anywhere Apptainer/Singularity is available.
+See [`apptainer/README.md`](https://github.com/The-Schultz-Lab/QuantUI/blob/main/apptainer/README.md) for build and run instructions.
+
+---
+
+## Installation
+
+### Option A — conda (recommended for Linux/macOS/WSL)
+
+```bash
+# Create a dedicated environment
+conda create -n quantui python=3.11
+conda activate quantui
+
+# Install with PySCF and ASE
+pip install -e ".[pyscf,ase,app]"
+```
+
+### Option B — pip only
+
+```bash
+python -m pip install quantui[pyscf,ase,app]
+```
+
+### Option C — Apptainer container (Windows / reproducible deployment)
+
+See [apptainer/README.md](https://github.com/The-Schultz-Lab/QuantUI/blob/main/apptainer/README.md).
+
+### Optional: GPU acceleration (NVIDIA + Linux / WSL)
+
+If you have an NVIDIA GPU, QuantUI can offload SCF calculations to it
+through [gpu4pyscf](https://github.com/pyscf/gpu4pyscf). This is **fully
+optional** — without these packages QuantUI runs on CPU exactly as
+before, and you can re-disable GPU at any time with
+`export QUANTUI_DISABLE_GPU=1`.
+
+**Step 1 — check your CUDA driver version:**
+
+```bash
+nvidia-smi   # "CUDA Version: 13.x" or "CUDA Version: 12.x" in the top-right
+```
+
+> The `CUDA Version` field reports your **driver's** maximum supported
+> runtime. You do **not** need to install the CUDA Toolkit — the wheels
+> below bundle their own runtime libraries.
+
+**Step 2 — install the CUDA-suffixed wheels matching your driver:**
+
+```bash
+# CUDA 13.x driver
+pip install gpu4pyscf-cuda13x cupy-cuda13x cutensor-cu13
+
+# CUDA 12.x driver
+pip install gpu4pyscf-cuda12x cupy-cuda12x cutensor-cu12
+```
+
+> ⚠ **Do not** `pip install gpu4pyscf` or `pip install cupy` (without a
+> CUDA suffix). Those are source distributions that try to compile
+> against your local CUDA toolkit and will fail with
+> `FileNotFoundError: 'nvcc'` on any machine without the full toolkit
+> installed. The CUDA-suffixed wheels (`-cuda12x`, `-cuda13x`) are
+> prebuilt binaries — no `nvcc`, no compilation, no toolkit required.
+
+**Step 3 — verify the install:**
+
+```bash
+python -c "import gpu4pyscf, cupy; print('GPUs:', cupy.cuda.runtime.getDeviceCount())"
+```
+
+Should print `GPUs: 1` (or more). Once verified, launch QuantUI as usual
+— the Status tab will show "GPU offload: active (NVIDIA {device-name})"
+and result cards will display the compute device.
+
+**Method coverage** (per the gpu4pyscf docs):
+
+| Method | GPU offload |
+| --- | --- |
+| RHF, UHF, RKS, UKS (any DFT functional), TD-DFT | Yes |
+| MP2, CCSD | Experimental on GPU (auto-offload) |
+| CCSD(T) | CPU only (gpu4pyscf doesn't support GPU triples; QuantUI's dispatcher detects this and skips) |
+
+Whenever gpu4pyscf can't offload a particular call, QuantUI falls back
+to CPU automatically and the result card reflects which device ran.
+
+---
+
+## Quick start
+
+```bash
+# Activate your environment
+conda activate quantui
+
+# JupyterLab (full IDE — shows code)
+jupyter lab notebooks/molecule_computations.ipynb
+
+# Voilà app mode (widget-only UI — code hidden)
+voila notebooks/molecule_computations.ipynb
+```
+
+Open the notebook, pick a molecule, choose a method and basis set, and click
+**Run Calculation**. Results appear directly in the notebook.
+
+---
+
+## Launching QuantUI as an app
+
+For the smoothest day-to-day experience, QuantUI ships two double-clickable
+launchers that activate the right conda environment, install the editable
+package on first run (and only re-install when `pyproject.toml` actually
+changes), clear any stale bytecode, start Voilà on port `8867`, and open the
+app in your default browser. Edits to `quantui/*.py` are picked up live with
+no rebuild.
+
+| Platform | File | Action |
+| --- | --- | --- |
+| Windows | [`launchers/launch-native.bat`](https://github.com/The-Schultz-Lab/QuantUI/blob/main/launchers/launch-native.bat) | Activates the `quantui` conda env inside WSL Ubuntu, runs Voilà, and opens `http://localhost:8867` |
+| macOS | [`launchers/launch-native.command`](https://github.com/The-Schultz-Lab/QuantUI/blob/main/launchers/launch-native.command) | Activates the local `quantui` conda env directly (no WSL needed) and does the same |
+| Linux / WSL | [`launchers/launch-native.sh`](https://github.com/The-Schultz-Lab/QuantUI/blob/main/launchers/launch-native.sh) | Run `./launchers/launch-native.sh` from a Linux or WSL terminal; activates `quantui` and does the same |
+
+All launchers reuse port `8867`, so you can keep the same browser tab pinned
+across platforms. They **auto-detect your conda installation** — miniforge
+(recommended), miniconda, or anaconda, in your home directory or a system
+prefix — so no path editing is needed regardless of which you installed.
+
+> **WSL users — clone into the Linux filesystem, not `/mnt/c`.** Running
+> `pip install -e .` (or the launchers) against a repo on the Windows drive
+> (`/mnt/c/...`) fails with `error: [Errno 1] Operation not permitted` because
+> the 9P bridge WSL uses for Windows files doesn't support the file operations
+> an editable build needs — and it's ~10× slower besides. Clone the repo into
+> your WSL home instead and work from there:
+>
+> ```bash
+> git clone https://github.com/The-Schultz-Lab/QuantUI.git ~/GitHub/QuantUI
+> cd ~/GitHub/QuantUI
+> ```
+>
+> Then open it in VS Code with `code .` (installs the WSL server and reopens
+> the window connected to WSL). `launchers/launch-native.sh` resolves its own
+> location, so it works from any clone path.
+
+### Windows — pin to the Start menu
+
+1. Right-click [`launchers/launch-native.bat`](https://github.com/The-Schultz-Lab/QuantUI/blob/main/launchers/launch-native.bat) in
+   File Explorer → **Send to** → **Desktop (create shortcut)**.
+2. Rename the shortcut to something friendly like `QuantUI`.
+3. *(Optional)* Right-click the shortcut → **Properties** → **Change Icon...**
+   and point at `docs\logo.ico` for a proper app icon.
+4. Move the shortcut into your Start-menu folder so it appears with normal
+   apps. Either:
+   - press `Win+R`, paste
+     `%APPDATA%\Microsoft\Windows\Start Menu\Programs`, and drop the
+     shortcut there *(per-user — recommended)*; or
+   - paste `%ProgramData%\Microsoft\Windows\Start Menu\Programs` for an
+     all-users install.
+5. Open the Start menu, find **QuantUI**, right-click it, and choose
+   **Pin to Start** (or **Pin to taskbar**).
+
+You now launch QuantUI like any other Windows app — one click and Voilà opens
+in your browser.
+
+### macOS — pin to the Dock / Launchpad
+
+**Quickest:** double-click
+[`launchers/launch-native.command`](https://github.com/The-Schultz-Lab/QuantUI/blob/main/launchers/launch-native.command)
+from Finder. macOS will open Terminal, run the script, and pop the app open
+in your browser. The first launch is gated by Gatekeeper: right-click the
+file → **Open** → **Open** to clear it (one time only).
+
+**App-like experience (recommended):** wrap the launcher in a tiny Automator
+application so it lives in Launchpad and pins to the Dock.
+
+1. Open **Automator** (Spotlight → "Automator") → **New Document** →
+   **Application**.
+2. In the actions library on the left, find **Run Shell Script** and drag it
+   into the workflow pane on the right.
+3. Set **Shell** to `/bin/bash` and **Pass input** to **as arguments**, then
+   replace the script body with the single line below (adjust the path if
+   your clone lives elsewhere):
+
+   ```bash
+   "$HOME/path/to/QuantUI/launchers/launch-native.command"
+   ```
+
+4. **File → Save** → name it `QuantUI` → save into `/Applications`.
+5. *(Optional)* Set a custom icon: in Finder, open `docs/logo.svg` in
+   **Preview**, **Edit → Select All → Copy**, then in Finder select the
+   new `QuantUI.app`, **File → Get Info**, click the small icon in the
+   top-left of the Info window, and **Edit → Paste**.
+6. Open Launchpad, find **QuantUI**, drag it into the Dock to pin it.
+
+You now have a real `.app` you can launch from Spotlight, Launchpad, or the
+Dock — it just runs the `.command` script under the hood, so any
+`quantui/*.py` edits take effect immediately on the next launch.
+
+> **Linux users:** the same `launchers/launch-native.command` script works from
+> a terminal — `./launchers/launch-native.command`. To wire it into your desktop
+> environment as a pinned app, create a `.desktop` entry pointing at the
+> script.
+
+---
+
+## Command-line toolkit
+
+QuantUI ships a small CLI for inspecting state and generating reports
+from outside the notebook — useful for verifying GPU offload before a
+long run, tailing the event log, and building a usage / speedup
+dashboard. After installation:
+
+```bash
+quantui log tail -n 50        # last 50 events from event_log.jsonl
+quantui gpu check             # is GPU offload available right now?
+quantui analytics build --open  # build dashboard.html + open in browser
+```
+
+Full reference with all flags and examples: [docs/CLI.md](https://github.com/The-Schultz-Lab/QuantUI/blob/main/docs/CLI.md).
+
+---
+
+## Using QuantUI results in other tools
+
+QuantUI's M-EXPORT milestone writes portable companion files alongside
+every result so you can hand-off to Avogadro, IQmol, Jmol, VMD, ASE-GUI,
+or any spreadsheet without screen-scraping. The quick reference:
+
+| Goal | QuantUI file | Tool |
+| --- | --- | --- |
+| MOs in 3D, vibrations | `result.molden` | Avogadro 2, IQmol, Jmol |
+| Geometry-opt / PES replay | `trajectory.xyz` or `.traj` | VMD, Avogadro, ASE-GUI |
+| Orbital isosurface | `isosurfaces/<orb>.cube` | Avogadro, VMD, ChimeraX |
+| Spectrum data in Excel | `*_data_*.csv` | Excel, LibreOffice, pandas |
+| Share whole result | `<result>.zip` (Export bundle) | Any unzip tool |
+
+Full per-tool walkthrough with troubleshooting: [docs/IMPORTING-INTO-AVOGADRO.md](https://github.com/The-Schultz-Lab/QuantUI/blob/main/docs/IMPORTING-INTO-AVOGADRO.md).
+
+---
+
+## Tutorials
+
+Five step-by-step notebooks in [`notebooks/tutorials/`](https://github.com/The-Schultz-Lab/QuantUI/tree/main/notebooks/tutorials/):
+
+| Notebook | Topic |
+| --- | --- |
+| [01_first_calculation.ipynb](https://github.com/The-Schultz-Lab/QuantUI/blob/main/notebooks/tutorials/01_first_calculation.ipynb) | Your first RHF calculation |
+| [02_basis_set_study.ipynb](https://github.com/The-Schultz-Lab/QuantUI/blob/main/notebooks/tutorials/02_basis_set_study.ipynb) | Comparing STO-3G, 6-31G, cc-pVDZ |
+| [03_multiplicity_radicals.ipynb](https://github.com/The-Schultz-Lab/QuantUI/blob/main/notebooks/tutorials/03_multiplicity_radicals.ipynb) | Open-shell molecules and UHF |
+| [04_charged_species.ipynb](https://github.com/The-Schultz-Lab/QuantUI/blob/main/notebooks/tutorials/04_charged_species.ipynb) | Ions and charged systems |
+| [05_comparing_results.ipynb](https://github.com/The-Schultz-Lab/QuantUI/blob/main/notebooks/tutorials/05_comparing_results.ipynb) | Side-by-side result analysis |
+
+---
+
+## Supported calculations
+
+### Methods
+
+| Method | Type | Best for |
+| --- | --- | --- |
+| RHF | Hartree-Fock | Closed-shell molecules; baseline reference |
+| UHF | Hartree-Fock | Radicals and open-shell systems |
+| B3LYP | DFT hybrid | General organic chemistry (default DFT choice) |
+| PBE | DFT GGA | Large molecules; metals; when speed matters |
+| PBE0 | DFT hybrid | Charge-transfer, band gaps |
+| M06-2X | DFT meta-hybrid | Thermochemistry, barrier heights |
+| wB97X-D | DFT range-sep. + D3 | Non-covalent interactions, excited states |
+| CAM-B3LYP | DFT range-sep. | Charge-transfer UV-Vis, Rydberg states |
+| M06-L | DFT local meta-GGA | Large molecules; transition metals |
+| HSE06 | DFT screened hybrid | Band gaps, large molecules |
+| PBE-D3 | DFT GGA + dispersion | Van der Waals complexes, stacking |
+| MP2 | Post-HF | Accurate energetics for small molecules (O(N⁵)) |
+| CCSD | Post-HF coupled cluster | High-accuracy small-molecule energies (O(N⁶)) |
+| CCSD(T) | Post-HF coupled cluster | Benchmark "gold standard" energies (O(N⁷); CPU only) |
+
+### Calculation types
+
+| Type | Output |
+| --- | --- |
+| Single Point | Energy, HOMO-LUMO gap, Mulliken charges, dipole moment |
+| Geometry Opt | Optimised structure, trajectory animation |
+| Frequency | Vibrational frequencies, ZPVE, IR intensities, thermochemistry (H/S/G at 298 K), animated normal modes, IR spectrum chart (stick / Lorentzian broadened) |
+| UV-Vis (TD-DFT) | Excitation energies, oscillator strengths, UV-Vis spectrum plot |
+| NMR Shielding | ¹H and ¹³C chemical shifts relative to TMS via GIAO; tabulated by element |
+| PES Scan | 1D potential energy surface along a bond, angle, or dihedral; energy profile chart; geometry animation at each scan point |
+
+### Basis sets
+
+STO-3G (fast, good for learning) → 3-21G → 6-31G / 6-31G\* / 6-31G\*\* →
+cc-pVDZ / cc-pVTZ → def2-SVP / def2-TZVP
+
+---
+
+## Running tests
+
+```bash
+pip install -e ".[dev]"
+
+# All tests (Linux/macOS — PySCF available)
+pytest -m "not network"
+
+# Skip PySCF-dependent tests (Windows without container)
+pytest -m "not network" \
+  --ignore=tests/test_session_calc.py \
+  --ignore=tests/test_optimizer.py \
+  --ignore=tests/test_preopt.py
+```
+
+---
+
+## Project structure
+
+```text
+quantui/                  Main package
+  app.py                  QuantUIApp — widget orchestration, run dispatch
+  app_analysis.py         Analysis-tab panel registry + _pop_* methods
+  app_builders.py         _build_* widget construction
+  app_runflow.py          _do_run + run/orchestration UI handlers
+  app_visualization.py    Trajectory / vib / IR / orbital / PES rendering
+  app_history.py          History tab loaders, replay context
+  app_formatters.py       Result-card and text formatters
+  app_exports.py          Export handlers (XYZ/MOL/PDB/script)
+  molecule.py             Molecule input and validation
+  session_calc.py         In-session PySCF runner (RHF/UHF/DFT/MP2/PCM)
+  freq_calc.py            Vibrational frequency + thermochemistry
+  ir_plot.py              IR spectrum chart (stick / Lorentzian broadened)
+  tddft_calc.py           TD-DFT UV-Vis excited-state calculations
+  nmr_calc.py             NMR shielding + ¹H/¹³C chemical shifts
+  pes_scan.py             1D potential energy surface scan
+  optimizer.py            QM geometry optimization with trajectory
+  visualization_py3dmol.py  3D viewer (py3Dmol-first; plotlymol fallback)
+  viz_backend_router.py   Capability-aware backend router (pure function)
+  viz_assets.py           Offline-safe 3Dmol.js loading (vendored, no CDN)
+  user_settings.py        Persistent user preferences (~/.quantui/settings.json)
+  vib_cache.py            On-disk cache of rendered vib-mode HTML
+  orbital_visualization.py  Orbital energy diagrams + cube-file viewer
+  pubchem.py              Structure search client (PubChem + RDKit)
+  cactus.py               NCI CACTUS resolver (fallback structure source)
+  structure_providers.py  Unified resolver chain with offline fallback
+  molecule_library.py     Indexed 3-tier bundled molecule library
+  comparison.py           Side-by-side result tables
+  results_storage.py      Timestamped result persistence (schema v2)
+  calc_log.py             Performance + event logging, time estimation
+  issue_tracker.py        In-app bug-report DB
+  benchmarks.py           Timing calibration benchmark suite
+  config.py               Methods, basis sets, solvent/NMR options, presets
+  ase_bridge.py           ASE structure I/O
+  preopt.py               RDKit MMFF94/UFF force-field pre-optimization
+  data/                   Bundled library (SQLite + manifests) + vendored 3Dmol.js
+notebooks/
+  molecule_computations.ipynb   Main user-facing interface (3-cell launcher)
+  tutorials/                    Step-by-step guided notebooks (01–05)
+tests/                    pytest test suite (~1500 tests; run in parallel via pytest-xdist)
+apptainer/                Container definition for reproducible deployment
+local-setup/              Conda environment definition
+pyproject.toml            Package metadata and tool config
+CHANGELOG.md              Release history (Keep a Changelog format)
+```
+
+---
+
+## License
+
+[MIT](https://github.com/The-Schultz-Lab/QuantUI/blob/main/LICENSE) — Copyright 2026 The Schultz Lab, North Carolina Central University

quantui-0.5.1.dist-info/RECORD

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quantui-0.5.1.dist-info/WHEEL

@@ -0,0 +1,5 @@
+Wheel-Version: 1.0
+Generator: setuptools (83.0.0)
+Root-Is-Purelib: true
+Tag: py3-none-any
+

quantui-0.5.1.dist-info/entry_points.txt

@@ -0,0 +1,2 @@
+[console_scripts]
+quantui = quantui.cli:main

quantui-0.5.1.dist-info/licenses/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2026 The Schultz Lab, North Carolina Central University
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

quantui-0.5.1.dist-info/top_level.txt

@@ -0,0 +1 @@
+quantui