Janus-Core Desktop UX

A desktop graphical user interface for STFC janus-core built with Qt6 and PySide6.

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:

# 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:

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:

uv run --no-project --python /opt/micromamba/envs/janus/bin/python -m pytest tests/