quantui 0.8.1__tar.gz → 0.8.2__tar.gz

{quantui-0.8.1 → quantui-0.8.2}/CHANGELOG.md

@@ -7,6 +7,53 @@ and this project follows [Semantic Versioning](https://semver.org/spec/v2.0.0.ht
 
 ## [Unreleased]
 
+## [0.8.2] - 2026-08-30
+
+### Added
+
+- **SLURM batch execution (M-CLUSTER2)** — optional cluster backend when
+  `QUANTUI_ENABLE_SLURM=1` and `sbatch` is on PATH: submit from the same UI,
+  monitor on the **Cluster Jobs** tab, hybrid `squeue`/`sacct` polling, submit
+  cooldown, and stale-registry cleanup. All Calculate-tab calc types supported
+  on the batch worker path.
+- **`QUANTUI_ENABLE_SLURM` site gate** — SLURM batch stays hidden and
+  undispatchable until an operator sets this environment variable. Student CPU
+  images and JupyterHub profiles can omit it (default off); instructors enable
+  cluster testing with `QUANTUI_ENABLE_SLURM=1` without any extra student
+  command.
+- **`quantui setup` and `quantui run app`** — writes `~/QuantUI.ipynb` for
+  NCShare/JupyterLab (Render with Voilà). `run app` detects Apptainer +
+  Jupyter and exits with Voilà instructions instead of opening an unreachable
+  second port.
+- **Parallel IR intensity displacements (CPU)** — Settings checkbox
+  (`compute.freq_parallel`) plus `QUANTUI_FREQ_PARALLEL` env override fans out
+  the 6N finite-difference SCF loop on hosts with ≥4 cores and ≥2 atoms. The
+  **CPU teaching SIF** sets `QUANTUI_FREQ_PARALLEL=1` by default; the checkbox
+  reflects the deployment value and locks while the env var is set.
+- **Imaginary-mode perturbation** for Frequency reruns seeded from History.
+- **Stage-aware frequency cost estimate** and per-phase run status labels (NMR,
+  Hessian, post-HF).
+- **Preset theme palettes** replacing the invert filter (M-THEME THEME.6).
+- **Quantum engine registry** (`quantui/engines/`) and
+  `ComputeSettings.quantum_engine` field (M-PYFOCK PYF.1 groundwork).
+- **Static Raman spectrum** on the Analysis tab (M-SPECTRA2).
+
+### Fixed
+
+- **Mulliken 3D viewer** could render blank after geometry persistence and lazy
+  panel activation (#103).
+- **`apptainer/quantui-gpu.def` never installed the `xtb` extra**, so GFN-FF
+  metal-capable classical pre-optimization (DEC-018) was unavailable in every
+  GPU/HPC image — the app correctly reported the honest-failure message
+  ("RDKit could not perceive bonds ... and the GFN-FF (xtb) metal backend is
+  not installed"), but the underlying cause was a container gap, not a
+  missing local install. Fixed by pinning the image's Python to 3.11 via the
+  deadsnakes PPA (Ubuntu 24.04's own repos ship 3.12 only, and `xtb`'s PyPI
+  wheels stop at `cp311`) and adding `xtb` to the pip extras. `quantui.def`
+  (the CPU teaching image) gained the equivalent `xtb-python` conda-forge
+  package, which it had also been missing despite `local-setup/environment.yml`
+  already carrying it for local conda installs.
+
 ## [0.8.1] - 2026-08-26
 
 ### Added

{quantui-0.8.1/quantui.egg-info → quantui-0.8.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quantui
-Version: 0.8.1
+Version: 0.8.2
 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
@@ -55,8 +55,9 @@ 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: plotly<8,>=5.0.0
 Requires-Dist: plotlymol<1,>=0.2.1
+Requires-Dist: kaleido<2,>=0.2.1
 Provides-Extra: pyscf
 Requires-Dist: pyscf<3,>=2.13.0; extra == "pyscf"
 Requires-Dist: pyscf-properties; extra == "pyscf"
@@ -119,24 +120,24 @@ Real output from QuantUI, straight from the app:
 <table>
   <tr>
     <td width="50%" align="center" valign="top">
-      <img src="docs/images/cisplatin_lumo.png" alt="Cisplatin LUMO isosurface" width="400"><br>
+      <img src="https://raw.githubusercontent.com/The-Schultz-Lab/QuantUI/main/docs/images/cisplatin_lumo.png" alt="Cisplatin LUMO isosurface" width="400"><br>
       <b>Cisplatin LUMO</b><br>
       <sub>Molecular-orbital isosurface · B3LYP/LANL2DZ (ECP on Pt &amp; Cl)</sub>
     </td>
     <td width="50%" align="center" valign="top">
-      <img src="docs/images/aspartame_orbital_diagram.png" alt="Aspartame orbital energy-level diagram" width="300"><br>
+      <img src="https://raw.githubusercontent.com/The-Schultz-Lab/QuantUI/main/docs/images/aspartame_orbital_diagram.png" alt="Aspartame orbital energy-level diagram" width="300"><br>
       <b>Aspartame orbital energies</b><br>
       <sub>Occupied/virtual levels · HOMO–LUMO gap 6.09 eV · B3LYP/6-31G*</sub>
     </td>
   </tr>
   <tr>
     <td width="50%" align="center" valign="top">
-      <img src="docs/images/benzene_ir_spectrum.png" alt="Benzene IR spectrum" width="400"><br>
+      <img src="https://raw.githubusercontent.com/The-Schultz-Lab/QuantUI/main/docs/images/benzene_ir_spectrum.png" alt="Benzene IR spectrum" width="400"><br>
       <b>Benzene IR spectrum</b><br>
       <sub>Analytical Hessian · ωB97X-D/6-31G · the four IR-active bands</sub>
     </td>
     <td width="50%" align="center" valign="top">
-      <img src="docs/images/cisplatin_optimization.png" alt="Cisplatin geometry-optimization energy convergence" width="400"><br>
+      <img src="https://raw.githubusercontent.com/The-Schultz-Lab/QuantUI/main/docs/images/cisplatin_optimization.png" alt="Cisplatin geometry-optimization energy convergence" width="400"><br>
       <b>Geometry optimization</b><br>
       <sub>Cisplatin relaxing over 21 BFGS steps · B3LYP/LANL2DZ</sub>
     </td>

{quantui-0.8.1 → quantui-0.8.2}/README.md

@@ -25,24 +25,24 @@ Real output from QuantUI, straight from the app:
 <table>
   <tr>
     <td width="50%" align="center" valign="top">
-      <img src="docs/images/cisplatin_lumo.png" alt="Cisplatin LUMO isosurface" width="400"><br>
+      <img src="https://raw.githubusercontent.com/The-Schultz-Lab/QuantUI/main/docs/images/cisplatin_lumo.png" alt="Cisplatin LUMO isosurface" width="400"><br>
       <b>Cisplatin LUMO</b><br>
       <sub>Molecular-orbital isosurface · B3LYP/LANL2DZ (ECP on Pt &amp; Cl)</sub>
     </td>
     <td width="50%" align="center" valign="top">
-      <img src="docs/images/aspartame_orbital_diagram.png" alt="Aspartame orbital energy-level diagram" width="300"><br>
+      <img src="https://raw.githubusercontent.com/The-Schultz-Lab/QuantUI/main/docs/images/aspartame_orbital_diagram.png" alt="Aspartame orbital energy-level diagram" width="300"><br>
       <b>Aspartame orbital energies</b><br>
       <sub>Occupied/virtual levels · HOMO–LUMO gap 6.09 eV · B3LYP/6-31G*</sub>
     </td>
   </tr>
   <tr>
     <td width="50%" align="center" valign="top">
-      <img src="docs/images/benzene_ir_spectrum.png" alt="Benzene IR spectrum" width="400"><br>
+      <img src="https://raw.githubusercontent.com/The-Schultz-Lab/QuantUI/main/docs/images/benzene_ir_spectrum.png" alt="Benzene IR spectrum" width="400"><br>
       <b>Benzene IR spectrum</b><br>
       <sub>Analytical Hessian · ωB97X-D/6-31G · the four IR-active bands</sub>
     </td>
     <td width="50%" align="center" valign="top">
-      <img src="docs/images/cisplatin_optimization.png" alt="Cisplatin geometry-optimization energy convergence" width="400"><br>
+      <img src="https://raw.githubusercontent.com/The-Schultz-Lab/QuantUI/main/docs/images/cisplatin_optimization.png" alt="Cisplatin geometry-optimization energy convergence" width="400"><br>
       <b>Geometry optimization</b><br>
       <sub>Cisplatin relaxing over 21 BFGS steps · B3LYP/LANL2DZ</sub>
     </td>

{quantui-0.8.1 → quantui-0.8.2}/pyproject.toml

@@ -8,7 +8,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "quantui"
-version = "0.8.1"
+version = "0.8.2"
 description = "An open-source frontend for DFT and post-HF quantum chemistry with PySCF"
 readme = "README.md"
 requires-python = ">=3.9"
@@ -62,8 +62,9 @@ dependencies = [
     "requests>=2.28.0,<3",
     "py3Dmol>=2.0.0,<3",
     "matplotlib>=3.7.0,<4",
-    "plotly>=5.0.0,<7",
+    "plotly>=5.0.0,<8",
     "plotlymol>=0.2.1,<1",
+    "kaleido>=0.2.1,<2",
 ]
 
 [project.urls]
@@ -82,7 +83,7 @@ Issues = "https://github.com/The-Schultz-Lab/QuantUI/issues"
 quantui = "quantui.cli:main"
 
 [tool.setuptools]
-packages = ["quantui"]
+packages = ["quantui", "quantui.backends"]
 
 [tool.setuptools.package-data]
 # Bundled molecule library (M-STRUCT): the indexed SQLite store + the

{quantui-0.8.1 → quantui-0.8.2}/quantui/__init__.py

@@ -7,7 +7,7 @@ Calculations run locally in the Jupyter session — no cluster or SLURM required
 PySCF requires Linux/macOS/WSL. Windows users should use the Apptainer container.
 """
 
-__version__ = "0.8.1"
+__version__ = "0.8.2"
 
 import logging
 from typing import Any