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CatGo v1.4.5

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@github-actions github-actions released this 09 Jul 08:01
v1.4.5
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CatGo v1.4.5

A viewer-focused release: magnetic-moment visualization, a colour-correct rendering overhaul, new atom & polyhedra styles, and a pip-installable catgo.

🧲 Magnetic moment visualization

  • Per-atom magnetic-moment arrows — red for spin-up, blue for spin-down; scalar moments draw along z, vector moments in their true direction.
  • OUTCAR magnetization parsing — reads the final magnetization table into site.properties.magmom.
  • Trajectory magmom — per-frame moments from OUTCAR trajectories, with display controls to toggle and scale the arrows.

🎨 Viewer & rendering

  • Colour-correct rendering — fixed a colour-space bug that linearised every element/bond colour twice, so structures rendered too dark (e.g. gold Fe turned muddy brown). All atom and bond colours now render at their true brightness.
  • Physically-based glossy atoms — Cook-Torrance GGX shading with a small, centred specular highlight, tone-mapped through ACES.
  • Metallic material — a bigger, softer, element-tinted highlight distinct from glossy.
  • Soft element palettes — hand-tuned Vesta Soft and new Jmol Soft colour schemes.
  • MatCap render style — zero-asset ceramic / clay / glossy / pearl material presets.
  • Selectable polyhedra styles — Flat (classic), Smooth Matte, or Glass faces, with fat, crisp screen-space edges and an edge-width control.
  • Brighter, seam-free bonds — bond cylinders now match their end atoms and no longer show a dark line down the middle.
  • Anti-aliased atom edges and a refreshed UI pass (Geist font, design tokens).

🏗️ Structure & I/O

  • Open .mol / molfile structures.
  • Heterostructure fixes — interface orientation normalization, a bulk-rebuild crash fix, and a bulk grid scan.
  • Default bonding strategy is Atom Radii everywhere (viewer, VS Code extension, fallbacks).

📦 CLI & packaging

  • pip install catgo — the bare catgo command launches the full app, with the web UI bundled in the wheel. Also available via uv tool install catgo, or pip install catgo inside a conda/mamba environment.

🐛 Fixes

  • Depth cueing no longer washes out molecules — the fog range now tracks the actual atoms instead of the (often vacuum-padded) cell, so small molecules stay crisp while crystals keep their depth cueing.
  • Trajectory OUTCAR magmom parsing and magmom display controls.

Assets: Windows (.msi / .exe), macOS (.dmg / .app), and Linux (.deb / .rpm) desktop installers; the VS Code extension (.vsix) with platform server sidecars; the HPC bundle; and a signed Android APK. pip install catgo pulls the app from PyPI.

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