janus-core-ux 0.1.0__tar.gz

janus_core_ux-0.1.0/PKG-INFO

@@ -0,0 +1,113 @@
+Metadata-Version: 2.4
+Name: janus-core-ux
+Version: 0.1.0
+Summary: Modern Qt6 / PySide6 desktop UX for STFC janus-core with Chemiscope 3D visualization, interactive graphs, and multi-MLIP support
+Author: Janus UX Team
+License: BSD-3-Clause
+Project-URL: Homepage, https://github.com/stfc/janus-core
+Project-URL: Repository, https://github.com/stfc/janus-core
+Project-URL: Documentation, https://context7.com/stfc/janus-core
+Keywords: atomistic,simulation,mlip,mace,sevennet,chemiscope,pyside6,qt6,materials-science
+Classifier: Development Status :: 4 - Beta
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: Operating System :: POSIX :: Linux
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Programming Language :: Python :: 3.14
+Requires-Python: >=3.11
+Description-Content-Type: text/markdown
+Requires-Dist: pyside6>=6.8.0
+Requires-Dist: ase>=3.23.0
+Requires-Dist: janus-core>=0.9.0
+Requires-Dist: chemiscope>=1.0.0
+Requires-Dist: plotly>=5.0.0
+Requires-Dist: numpy
+Provides-Extra: dev
+Requires-Dist: pytest>=7.0.0; extra == "dev"
+Requires-Dist: pytest-qt>=4.4.0; extra == "dev"
+
+# Janus-Core Desktop UX
+
+A desktop graphical user interface for **STFC `janus-core`** built with **Qt6** and **PySide6**.
+
+![Janus UX](https://img.shields.io/badge/GUI-PySide6%20%2F%20Qt6-blue.svg)
+![Python](https://img.shields.io/badge/Python-3.12-brightgreen.svg)
+![MLIP](https://img.shields.io/badge/MLIP-MACE%20%7C%20SevenNet%20%7C%20CHGNet-orange.svg)
+![Visualization](https://img.shields.io/badge/3D%20Visualizer-Chemiscope-purple.svg)
+
+---
+
+## Features
+
+- **Dedicated Tabs for All Janus-Core Calculations**:
+  - ⚙️ **MLIP Environments & Potentials Setup**: Manage multiple micromamba/conda/virtual environments with incompatible dependencies. Auto-detect installed models (MACE, SevenNet, CHGNet, FairChem, NequIP, ORB, MatterSim), install/upgrade potentials directly via `uv`, and choose target execution environments per calculation.
+  - ⚡ **Geometry Optimization**: Atomic coordinate relaxation and crystal unit cell optimization (`FrechetCellFilter`, `ExpCellFilter`), convergence curves, and trajectory playback.
+  - 🎯 **Single Point**: Potential energy, atomic forces, stress tensor, and Hessian matrix.
+  - 🌊 **Molecular Dynamics**: NVE, NVT, and NPT ensembles with Langevin or Nosé-Hoover thermostats, temperature ramping, thermodynamic curves (T, Epot, Pressure vs Time), and trajectory player.
+  - 🎵 **Phonons**: Supercell generation, finite displacement, phonon band structures, DOS/PDOS, and vibrational heat capacity / entropy curves.
+  - 📈 **Equation of State (EOS)**: Birch-Murnaghan, Murnaghan, and Vinet E(V) curve fitting, bulk modulus $B_0$, and interactive strained cell inspector.
+  - 💎 **Elasticity**: Full $6 \times 6$ elastic stiffness matrix $C_{ij}$, compliance matrix $S_{ij}$, and Voigt-Reuss-Hill bulk, shear, and Young's moduli.
+  - ⛰️ **NEB Reaction Pathways**: Climbing-image Nudged Elastic Band (CI-NEB) for transition state search and activation energy barriers $\Delta E^\ddagger$.
+  - 🧬 **MLIP Descriptors**: Atomic and system-level MLIP representations and invariants.
+
+- **Chemiscope 3D Atomistic Visualizer**:
+  - Embedded via `QWebEngineView` using local offline Chemiscope JavaScript libraries.
+  - Interactive camera rotation, zoom, panning, unit cell boundary toggling, atomic bonds, and measurement tools.
+  - Trajectory playback and frame scrubber.
+
+- **Interactive 2D/3D Linked Graphs with Point Picking**:
+  - Click any point on a geometry optimization convergence curve, EOS $E(V)$ curve, or NEB reaction path to **immediately update the 3D Chemiscope visualizer to that specific structure/frame**.
+
+- **Asynchronous Background Execution**:
+  - Calculations run in background `QThread` workers without freezing the interface.
+  - Live colorized terminal log streaming with search filtering.
+  - Cancel button for long simulations.
+
+---
+
+## Installation & Environment
+
+Install from PyPI or editable source using `uv`:
+
+```bash
+# Install with uv
+uv pip install -e . --python /opt/micromamba/envs/janus/bin/python
+
+# Or install desktop shortcut and system icon
+janus-core-ux --install-desktop
+```
+
+---
+
+## Launching the Application
+
+Run directly from the command line using any of the installed entry points:
+
+```bash
+janus-core-ux
+```
+
+You can also launch it directly from your Linux system desktop application launcher (GNOME, KDE Plasma, XFCE).
+
+---
+
+## Desktop Shortcut & Icon
+
+To register the desktop application shortcut and system icon to `~/.local/share/applications` and `~/.local/share/icons`:
+
+- Run CLI flag: `janus-core-ux --install-desktop`
+- Or from inside the GUI: Navigate to **Help -> Install Desktop Shortcut**.
+
+---
+
+## Running Tests
+
+Run the test suite with `uv` and `pytest`:
+
+```bash
+uv run --no-project --python /opt/micromamba/envs/janus/bin/python -m pytest tests/
+```

janus_core_ux-0.1.0/README.md

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+# Janus-Core Desktop UX
+
+A desktop graphical user interface for **STFC `janus-core`** built with **Qt6** and **PySide6**.
+
+![Janus UX](https://img.shields.io/badge/GUI-PySide6%20%2F%20Qt6-blue.svg)
+![Python](https://img.shields.io/badge/Python-3.12-brightgreen.svg)
+![MLIP](https://img.shields.io/badge/MLIP-MACE%20%7C%20SevenNet%20%7C%20CHGNet-orange.svg)
+![Visualization](https://img.shields.io/badge/3D%20Visualizer-Chemiscope-purple.svg)
+
+---
+
+## Features
+
+- **Dedicated Tabs for All Janus-Core Calculations**:
+  - ⚙️ **MLIP Environments & Potentials Setup**: Manage multiple micromamba/conda/virtual environments with incompatible dependencies. Auto-detect installed models (MACE, SevenNet, CHGNet, FairChem, NequIP, ORB, MatterSim), install/upgrade potentials directly via `uv`, and choose target execution environments per calculation.
+  - ⚡ **Geometry Optimization**: Atomic coordinate relaxation and crystal unit cell optimization (`FrechetCellFilter`, `ExpCellFilter`), convergence curves, and trajectory playback.
+  - 🎯 **Single Point**: Potential energy, atomic forces, stress tensor, and Hessian matrix.
+  - 🌊 **Molecular Dynamics**: NVE, NVT, and NPT ensembles with Langevin or Nosé-Hoover thermostats, temperature ramping, thermodynamic curves (T, Epot, Pressure vs Time), and trajectory player.
+  - 🎵 **Phonons**: Supercell generation, finite displacement, phonon band structures, DOS/PDOS, and vibrational heat capacity / entropy curves.
+  - 📈 **Equation of State (EOS)**: Birch-Murnaghan, Murnaghan, and Vinet E(V) curve fitting, bulk modulus $B_0$, and interactive strained cell inspector.
+  - 💎 **Elasticity**: Full $6 \times 6$ elastic stiffness matrix $C_{ij}$, compliance matrix $S_{ij}$, and Voigt-Reuss-Hill bulk, shear, and Young's moduli.
+  - ⛰️ **NEB Reaction Pathways**: Climbing-image Nudged Elastic Band (CI-NEB) for transition state search and activation energy barriers $\Delta E^\ddagger$.
+  - 🧬 **MLIP Descriptors**: Atomic and system-level MLIP representations and invariants.
+
+- **Chemiscope 3D Atomistic Visualizer**:
+  - Embedded via `QWebEngineView` using local offline Chemiscope JavaScript libraries.
+  - Interactive camera rotation, zoom, panning, unit cell boundary toggling, atomic bonds, and measurement tools.
+  - Trajectory playback and frame scrubber.
+
+- **Interactive 2D/3D Linked Graphs with Point Picking**:
+  - Click any point on a geometry optimization convergence curve, EOS $E(V)$ curve, or NEB reaction path to **immediately update the 3D Chemiscope visualizer to that specific structure/frame**.
+
+- **Asynchronous Background Execution**:
+  - Calculations run in background `QThread` workers without freezing the interface.
+  - Live colorized terminal log streaming with search filtering.
+  - Cancel button for long simulations.
+
+---
+
+## Installation & Environment
+
+Install from PyPI or editable source using `uv`:
+
+```bash
+# Install with uv
+uv pip install -e . --python /opt/micromamba/envs/janus/bin/python
+
+# Or install desktop shortcut and system icon
+janus-core-ux --install-desktop
+```
+
+---
+
+## Launching the Application
+
+Run directly from the command line using any of the installed entry points:
+
+```bash
+janus-core-ux
+```
+
+You can also launch it directly from your Linux system desktop application launcher (GNOME, KDE Plasma, XFCE).
+
+---
+
+## Desktop Shortcut & Icon
+
+To register the desktop application shortcut and system icon to `~/.local/share/applications` and `~/.local/share/icons`:
+
+- Run CLI flag: `janus-core-ux --install-desktop`
+- Or from inside the GUI: Navigate to **Help -> Install Desktop Shortcut**.
+
+---
+
+## Running Tests
+
+Run the test suite with `uv` and `pytest`:
+
+```bash
+uv run --no-project --python /opt/micromamba/envs/janus/bin/python -m pytest tests/
+```

janus_core_ux-0.1.0/janus_core_ux.egg-info/PKG-INFO

@@ -0,0 +1,113 @@
+Metadata-Version: 2.4
+Name: janus-core-ux
+Version: 0.1.0
+Summary: Modern Qt6 / PySide6 desktop UX for STFC janus-core with Chemiscope 3D visualization, interactive graphs, and multi-MLIP support
+Author: Janus UX Team
+License: BSD-3-Clause
+Project-URL: Homepage, https://github.com/stfc/janus-core
+Project-URL: Repository, https://github.com/stfc/janus-core
+Project-URL: Documentation, https://context7.com/stfc/janus-core
+Keywords: atomistic,simulation,mlip,mace,sevennet,chemiscope,pyside6,qt6,materials-science
+Classifier: Development Status :: 4 - Beta
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: Operating System :: POSIX :: Linux
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Programming Language :: Python :: 3.14
+Requires-Python: >=3.11
+Description-Content-Type: text/markdown
+Requires-Dist: pyside6>=6.8.0
+Requires-Dist: ase>=3.23.0
+Requires-Dist: janus-core>=0.9.0
+Requires-Dist: chemiscope>=1.0.0
+Requires-Dist: plotly>=5.0.0
+Requires-Dist: numpy
+Provides-Extra: dev
+Requires-Dist: pytest>=7.0.0; extra == "dev"
+Requires-Dist: pytest-qt>=4.4.0; extra == "dev"
+
+# Janus-Core Desktop UX
+
+A desktop graphical user interface for **STFC `janus-core`** built with **Qt6** and **PySide6**.
+
+![Janus UX](https://img.shields.io/badge/GUI-PySide6%20%2F%20Qt6-blue.svg)
+![Python](https://img.shields.io/badge/Python-3.12-brightgreen.svg)
+![MLIP](https://img.shields.io/badge/MLIP-MACE%20%7C%20SevenNet%20%7C%20CHGNet-orange.svg)
+![Visualization](https://img.shields.io/badge/3D%20Visualizer-Chemiscope-purple.svg)
+
+---
+
+## Features
+
+- **Dedicated Tabs for All Janus-Core Calculations**:
+  - ⚙️ **MLIP Environments & Potentials Setup**: Manage multiple micromamba/conda/virtual environments with incompatible dependencies. Auto-detect installed models (MACE, SevenNet, CHGNet, FairChem, NequIP, ORB, MatterSim), install/upgrade potentials directly via `uv`, and choose target execution environments per calculation.
+  - ⚡ **Geometry Optimization**: Atomic coordinate relaxation and crystal unit cell optimization (`FrechetCellFilter`, `ExpCellFilter`), convergence curves, and trajectory playback.
+  - 🎯 **Single Point**: Potential energy, atomic forces, stress tensor, and Hessian matrix.
+  - 🌊 **Molecular Dynamics**: NVE, NVT, and NPT ensembles with Langevin or Nosé-Hoover thermostats, temperature ramping, thermodynamic curves (T, Epot, Pressure vs Time), and trajectory player.
+  - 🎵 **Phonons**: Supercell generation, finite displacement, phonon band structures, DOS/PDOS, and vibrational heat capacity / entropy curves.
+  - 📈 **Equation of State (EOS)**: Birch-Murnaghan, Murnaghan, and Vinet E(V) curve fitting, bulk modulus $B_0$, and interactive strained cell inspector.
+  - 💎 **Elasticity**: Full $6 \times 6$ elastic stiffness matrix $C_{ij}$, compliance matrix $S_{ij}$, and Voigt-Reuss-Hill bulk, shear, and Young's moduli.
+  - ⛰️ **NEB Reaction Pathways**: Climbing-image Nudged Elastic Band (CI-NEB) for transition state search and activation energy barriers $\Delta E^\ddagger$.
+  - 🧬 **MLIP Descriptors**: Atomic and system-level MLIP representations and invariants.
+
+- **Chemiscope 3D Atomistic Visualizer**:
+  - Embedded via `QWebEngineView` using local offline Chemiscope JavaScript libraries.
+  - Interactive camera rotation, zoom, panning, unit cell boundary toggling, atomic bonds, and measurement tools.
+  - Trajectory playback and frame scrubber.
+
+- **Interactive 2D/3D Linked Graphs with Point Picking**:
+  - Click any point on a geometry optimization convergence curve, EOS $E(V)$ curve, or NEB reaction path to **immediately update the 3D Chemiscope visualizer to that specific structure/frame**.
+
+- **Asynchronous Background Execution**:
+  - Calculations run in background `QThread` workers without freezing the interface.
+  - Live colorized terminal log streaming with search filtering.
+  - Cancel button for long simulations.
+
+---
+
+## Installation & Environment
+
+Install from PyPI or editable source using `uv`:
+
+```bash
+# Install with uv
+uv pip install -e . --python /opt/micromamba/envs/janus/bin/python
+
+# Or install desktop shortcut and system icon
+janus-core-ux --install-desktop
+```
+
+---
+
+## Launching the Application
+
+Run directly from the command line using any of the installed entry points:
+
+```bash
+janus-core-ux
+```
+
+You can also launch it directly from your Linux system desktop application launcher (GNOME, KDE Plasma, XFCE).
+
+---
+
+## Desktop Shortcut & Icon
+
+To register the desktop application shortcut and system icon to `~/.local/share/applications` and `~/.local/share/icons`:
+
+- Run CLI flag: `janus-core-ux --install-desktop`
+- Or from inside the GUI: Navigate to **Help -> Install Desktop Shortcut**.
+
+---
+
+## Running Tests
+
+Run the test suite with `uv` and `pytest`:
+
+```bash
+uv run --no-project --python /opt/micromamba/envs/janus/bin/python -m pytest tests/
+```

janus_core_ux-0.1.0/janus_core_ux.egg-info/SOURCES.txt

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+README.md
+pyproject.toml
+janus_core_ux.egg-info/PKG-INFO
+janus_core_ux.egg-info/SOURCES.txt
+janus_core_ux.egg-info/dependency_links.txt
+janus_core_ux.egg-info/entry_points.txt
+janus_core_ux.egg-info/requires.txt
+janus_core_ux.egg-info/top_level.txt
+janus_ux/__init__.py
+janus_ux/app.py
+janus_ux/main.py
+janus_ux/theme.py
+janus_ux/assets/icon.png
+janus_ux/assets/icon.svg
+janus_ux/assets/janus-core-ux.desktop
+janus_ux/core/__init__.py
+janus_ux/core/desktop_integration.py
+janus_ux/core/env_manager.py
+janus_ux/core/installer.py
+janus_ux/core/models.py
+janus_ux/core/parser.py
+janus_ux/core/presets.py
+janus_ux/core/runner.py
+janus_ux/tabs/__init__.py
+janus_ux/tabs/tab_descriptors.py
+janus_ux/tabs/tab_elasticity.py
+janus_ux/tabs/tab_environments.py
+janus_ux/tabs/tab_eos.py
+janus_ux/tabs/tab_geomopt.py
+janus_ux/tabs/tab_md.py
+janus_ux/tabs/tab_neb.py
+janus_ux/tabs/tab_phonons.py
+janus_ux/tabs/tab_singlepoint.py
+janus_ux/widgets/__init__.py
+janus_ux/widgets/calculator_selector.py
+janus_ux/widgets/chemiscope_widget.py
+janus_ux/widgets/interactive_graph.py
+janus_ux/widgets/log_console.py
+janus_ux/widgets/structure_file_input.py
+janus_ux/widgets/structure_inspector.py
+tests/test_calculator_selector.py
+tests/test_chemiscope.py
+tests/test_desktop.py
+tests/test_env_manager.py
+tests/test_interactive_graph.py
+tests/test_parser.py
+tests/test_runner.py
+tests/test_structure_file_input.py
+tests/test_structure_inspector.py
+tests/test_ui_tabs.py

janus_core_ux-0.1.0/janus_core_ux.egg-info/dependency_links.txt

@@ -0,0 +1 @@
+

janus_core_ux-0.1.0/janus_core_ux.egg-info/entry_points.txt

@@ -0,0 +1,2 @@
+[console_scripts]
+janus-core-ux = janus_ux.main:main

janus_core_ux-0.1.0/janus_core_ux.egg-info/requires.txt

@@ -0,0 +1,10 @@
+pyside6>=6.8.0
+ase>=3.23.0
+janus-core>=0.9.0
+chemiscope>=1.0.0
+plotly>=5.0.0
+numpy
+
+[dev]
+pytest>=7.0.0
+pytest-qt>=4.4.0

janus_core_ux-0.1.0/janus_core_ux.egg-info/top_level.txt

@@ -0,0 +1 @@
+janus_ux

janus_core_ux-0.1.0/janus_ux/__init__.py

@@ -0,0 +1,3 @@
+"""Janus Core UX - Modern Qt6 / PySide6 Desktop GUI for STFC janus-core."""
+
+__version__ = "0.1.0"

janus_core_ux-0.1.0/janus_ux/app.py

@@ -0,0 +1,187 @@
+"""Main Application Window for Janus Core UX."""
+
+import sys
+from PySide6.QtWidgets import (
+    QMainWindow,
+    QWidget,
+    QVBoxLayout,
+    QTabWidget,
+    QMenuBar,
+    QMenu,
+    QStatusBar,
+    QMessageBox,
+    QFileDialog,
+)
+from PySide6.QtGui import QAction, QIcon
+from PySide6.QtCore import Qt
+
+from janus_ux.theme import DARK_STYLESHEET
+from janus_ux.widgets.calculator_selector import CalculatorSelector
+from janus_ux.tabs import (
+    SinglePointTab,
+    GeomOptTab,
+    MDTab,
+    PhononsTab,
+    EOSTab,
+    ElasticityTab,
+    NEBTab,
+    DescriptorsTab,
+    EnvironmentsTab,
+)
+
+class MainWindow(QMainWindow):
+    """Main window hosting all Janus-Core calculation tabs and environment management."""
+
+    def __init__(self):
+        super().__init__()
+        self.setWindowTitle("Janus-Core UX | Multi-MLIP Simulation Suite")
+        self.resize(1380, 890)
+        self.setMinimumSize(1000, 680)
+
+        # Apply global theme
+        self.setStyleSheet(DARK_STYLESHEET)
+
+        self._setup_menus()
+        self._setup_tabs()
+        self._setup_statusbar()
+
+    def _setup_menus(self):
+        menubar = self.menuBar()
+
+        # File Menu
+        file_menu = menubar.addMenu("&File")
+
+        action_open = QAction("&Open Structure...", self)
+        action_open.setShortcut("Ctrl+O")
+        action_open.triggered.connect(self._open_structure)
+        file_menu.addAction(action_open)
+
+        file_menu.addSeparator()
+
+        action_exit = QAction("E&xit", self)
+        action_exit.setShortcut("Ctrl+Q")
+        action_exit.triggered.connect(self.close)
+        file_menu.addAction(action_exit)
+
+        # Calculations Menu
+        calc_menu = menubar.addMenu("&Calculations")
+        options = [
+            ("Geometry Optimization", 0),
+            ("Single Point Calculation", 1),
+            ("Molecular Dynamics", 2),
+            ("Phonons & Band Structure", 3),
+            ("Equation of State (EOS)", 4),
+            ("Elasticity Stiffness Tensor", 5),
+            ("Nudged Elastic Band (NEB)", 6),
+            ("MLIP Descriptors", 7),
+            ("Environments & MLIP Setup", 8),
+        ]
+        for name, idx in options:
+            act = QAction(name, self)
+            act.triggered.connect(lambda checked=False, i=idx: self.tab_widget.setCurrentIndex(i))
+            calc_menu.addAction(act)
+
+        # Help Menu
+        help_menu = menubar.addMenu("&Help")
+
+        action_desktop = QAction("&Install Desktop Shortcut", self)
+        action_desktop.triggered.connect(self._install_desktop_shortcut)
+        help_menu.addAction(action_desktop)
+
+        help_menu.addSeparator()
+
+        action_about = QAction("&About Janus-Core UX", self)
+        action_about.triggered.connect(self._show_about)
+        help_menu.addAction(action_about)
+
+    def _setup_tabs(self):
+        # Global CalculatorSelector shared across all calculation modes
+        self.calc_selector = CalculatorSelector(
+            self,
+            title="⚙️ Global MLIP Potential & Target Environment (Applied to all calculation modes)"
+        )
+
+        self.tab_widget = QTabWidget(self)
+        self.tab_widget.setDocumentMode(True)
+
+        # Instantiate tabs sharing the single global calc_selector
+        self.tab_geomopt = GeomOptTab(parent=self, calc_selector=self.calc_selector)
+        self.tab_singlepoint = SinglePointTab(parent=self, calc_selector=self.calc_selector)
+        self.tab_md = MDTab(parent=self, calc_selector=self.calc_selector)
+        self.tab_phonons = PhononsTab(parent=self, calc_selector=self.calc_selector)
+        self.tab_eos = EOSTab(parent=self, calc_selector=self.calc_selector)
+        self.tab_elasticity = ElasticityTab(parent=self, calc_selector=self.calc_selector)
+        self.tab_neb = NEBTab(parent=self, calc_selector=self.calc_selector)
+        self.tab_descriptors = DescriptorsTab(parent=self, calc_selector=self.calc_selector)
+        self.tab_environments = EnvironmentsTab(parent=self)
+
+        # Add tabs
+        self.tab_widget.addTab(self.tab_geomopt, "⚡ Geometry Optimization")
+        self.tab_widget.addTab(self.tab_singlepoint, "🎯 Single Point")
+        self.tab_widget.addTab(self.tab_md, "🌊 Molecular Dynamics")
+        self.tab_widget.addTab(self.tab_phonons, "🎵 Phonons")
+        self.tab_widget.addTab(self.tab_eos, "📈 Equation of State")
+        self.tab_widget.addTab(self.tab_elasticity, "💎 Elasticity")
+        self.tab_widget.addTab(self.tab_neb, "⛰️ NEB Pathways")
+        self.tab_widget.addTab(self.tab_descriptors, "🧬 Descriptors")
+        self.tab_widget.addTab(self.tab_environments, "⚙️ MLIP Environments")
+
+        # Connect environment update signal to the global CalculatorSelector
+        self.tab_environments.environments_updated.connect(self._on_environments_updated)
+
+        # Central container: Shared CalculatorSelector on top, tab widget below
+        container = QWidget(self)
+        c_layout = QVBoxLayout(container)
+        c_layout.setContentsMargins(8, 6, 8, 6)
+        c_layout.setSpacing(6)
+        c_layout.addWidget(self.calc_selector)
+        c_layout.addWidget(self.tab_widget)
+        self.setCentralWidget(container)
+
+    def _on_environments_updated(self):
+        """Notify the shared CalculatorSelector to refresh its environment list."""
+        if hasattr(self, "calc_selector"):
+            self.calc_selector.reload_environments()
+
+    def _setup_statusbar(self):
+        status = QStatusBar(self)
+        status.showMessage("Janus-Core UX Ready | Multi-Environment MLIP Support Active")
+        self.setStatusBar(status)
+
+    def _open_structure(self):
+        current_tab = self.tab_widget.currentWidget()
+        if hasattr(current_tab, "struct_input"):
+            current_tab.struct_input.browse_file()
+        elif hasattr(current_tab, "_browse_structure"):
+            current_tab._browse_structure()
+
+    def _install_desktop_shortcut(self):
+        from janus_ux.core.desktop_integration import install_desktop_entry
+        try:
+            ok = install_desktop_entry()
+            if ok:
+                QMessageBox.information(
+                    self,
+                    "Desktop Shortcut Installed",
+                    "Janus-Core UX desktop shortcut and application icon have been installed to your system applications menu (~/.local/share/applications/janus-core-ux.desktop)."
+                )
+            else:
+                QMessageBox.warning(self, "Installation Failed", "Could not install desktop shortcut.")
+        except Exception as e:
+            QMessageBox.critical(self, "Error", f"Failed to install desktop shortcut: {e}")
+
+    def _show_about(self):
+        QMessageBox.about(
+            self,
+            "About Janus-Core UX",
+            "<h3>Janus-Core Desktop UX</h3>"
+            "<p>A graphical user interface for <b>STFC janus-core</b> built with <b>Qt6 & PySide6</b>.</p>"
+            "<p><b>Features:</b></p>"
+            "<ul>"
+            "<li>Multi-MLIP Environments Configuration & Model installer via UV</li>"
+            "<li>Chemiscope 3D atomistic structure and trajectory visualization</li>"
+            "<li>Interactive 2D/3D linked graphs with point-to-structure picking</li>"
+            "<li>Dedicated tabs for Geometry Optimization, Single Point, MD, Phonons, EOS, Elasticity, NEB, and Descriptors</li>"
+            "<li>Support for MACE, SevenNet, CHGNet, FairChem, NequIP, ORB, and MatterSim</li>"
+            "</ul>"
+        )

janus_core_ux-0.1.0/janus_ux/assets/icon.svg

@@ -0,0 +1,83 @@
+<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512" width="100%" height="100%">
+  <defs>
+    <!-- Background Gradient -->
+    <linearGradient id="bgGrad" x1="0%" y1="0%" x2="100%" y2="100%">
+      <stop offset="0%" stop-color="#1e1e2e"/>
+      <stop offset="50%" stop-color="#181825"/>
+      <stop offset="100%" stop-color="#11111b"/>
+    </linearGradient>
+
+    <!-- Primary Sphere Gradient (Cyan/Blue) -->
+    <radialGradient id="sphereGrad1" cx="35%" cy="35%" r="65%">
+      <stop offset="0%" stop-color="#b4befe"/>
+      <stop offset="40%" stop-color="#89b4fa"/>
+      <stop offset="100%" stop-color="#1e3a8a"/>
+    </radialGradient>
+
+    <!-- Secondary Sphere Gradient (Teal/Green) -->
+    <radialGradient id="sphereGrad2" cx="35%" cy="35%" r="65%">
+      <stop offset="0%" stop-color="#cdd6f4"/>
+      <stop offset="40%" stop-color="#a6e3a1"/>
+      <stop offset="100%" stop-color="#065f46"/>
+    </radialGradient>
+
+    <!-- Accent Sphere Gradient (Peach/Coral) -->
+    <radialGradient id="sphereGrad3" cx="35%" cy="35%" r="65%">
+      <stop offset="0%" stop-color="#f5e0dc"/>
+      <stop offset="40%" stop-color="#fab387"/>
+      <stop offset="100%" stop-color="#9a3412"/>
+    </radialGradient>
+
+    <!-- Center Atom Gradient -->
+    <radialGradient id="centerAtom" cx="30%" cy="30%" r="70%">
+      <stop offset="0%" stop-color="#ffffff"/>
+      <stop offset="30%" stop-color="#cba6f7"/>
+      <stop offset="80%" stop-color="#8839ef"/>
+      <stop offset="100%" stop-color="#3b0764"/>
+    </radialGradient>
+
+    <!-- Bond Glow -->
+    <linearGradient id="bondGrad" x1="0%" y1="0%" x2="100%" y2="100%">
+      <stop offset="0%" stop-color="#89b4fa" stop-opacity="0.8"/>
+      <stop offset="100%" stop-color="#cba6f7" stop-opacity="0.8"/>
+    </linearGradient>
+
+    <!-- Drop Shadow Filter -->
+    <filter id="dropShadow" x="-20%" y="-20%" width="140%" height="140%">
+      <feDropShadow dx="0" dy="12" stdDeviation="16" flood-color="#000000" flood-opacity="0.5"/>
+    </filter>
+  </defs>
+
+  <!-- Squircle App Icon Base -->
+  <rect x="24" y="24" width="464" height="464" rx="108" fill="url(#bgGrad)" stroke="#313244" stroke-width="6" filter="url(#dropShadow)"/>
+
+  <!-- Subtle Lattice / Unit Cell Orbitals -->
+  <g fill="none" stroke="#45475a" stroke-width="2.5" stroke-dasharray="6,6" opacity="0.6">
+    <polygon points="256,110 390,190 390,340 256,420 122,340 122,190" />
+    <line x1="256" y1="110" x2="256" y2="420" />
+    <line x1="122" y1="190" x2="390" y2="340" />
+    <line x1="390" y1="190" x2="122" y2="340" />
+  </g>
+
+  <!-- Atomic Bonds -->
+  <g stroke="url(#bondGrad)" stroke-width="10" stroke-linecap="round" opacity="0.9">
+    <line x1="256" y1="256" x2="160" y2="170" />
+    <line x1="256" y1="256" x2="352" y2="170" />
+    <line x1="256" y1="256" x2="256" y2="380" />
+    <line x1="256" y1="256" x2="140" y2="310" />
+    <line x1="256" y1="256" x2="372" y2="310" />
+  </g>
+
+  <!-- Outer Atoms -->
+  <circle cx="160" cy="170" r="38" fill="url(#sphereGrad1)" filter="url(#dropShadow)"/>
+  <circle cx="352" cy="170" r="38" fill="url(#sphereGrad2)" filter="url(#dropShadow)"/>
+  <circle cx="256" cy="380" r="42" fill="url(#sphereGrad1)" filter="url(#dropShadow)"/>
+  <circle cx="140" cy="310" r="34" fill="url(#sphereGrad3)" filter="url(#dropShadow)"/>
+  <circle cx="372" cy="310" r="34" fill="url(#sphereGrad3)" filter="url(#dropShadow)"/>
+
+  <!-- Center Atom (Core) -->
+  <circle cx="256" cy="256" r="56" fill="url(#centerAtom)" filter="url(#dropShadow)"/>
+
+  <!-- Specular highlights on center atom -->
+  <ellipse cx="236" cy="232" rx="14" ry="9" fill="#ffffff" opacity="0.7" transform="rotate(-30 236 232)"/>
+</svg>

janus_core_ux-0.1.0/janus_ux/assets/janus-core-ux.desktop

@@ -0,0 +1,13 @@
+[Desktop Entry]
+Version=1.0
+Type=Application
+Name=Janus-Core UX
+GenericName=Atomistic Simulation GUI
+Comment=Desktop UX for STFC janus-core with Chemiscope 3D Visualization and Multi-MLIP Support
+Exec=janus-core-ux
+Icon=janus-core-ux
+Terminal=false
+Categories=Science;Physics;Chemistry;Education;
+Keywords=janus;atomistic;chemiscope;materials;ase;mlip;mace;sevennet;chgnet;fairchem;
+StartupNotify=true
+StartupWMClass=janus-core-ux