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Version 3.0.0

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@akohlmey akohlmey released this 29 Jun 13:38
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v3.0.0
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akohlmey Axel Kohlmeyer
GPG key ID: D9B44E93BF0C375A
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Learn about vigilant mode.
93f7253
This commit was signed with the committer’s verified signature.
akohlmey Axel Kohlmeyer
GPG key ID: D9B44E93BF0C375A
Verified
Learn about vigilant mode.

Summary

Version 3.0.0 is a new major release after the 2.x series of pre-releases. Internally,
the 2.x series is a major reorganization and refactor of the code base: it drops backward
compatibility (Qt 5 and LAMMPS versions older than 30 March 2026) and instead
builds on current LAMMPS features. It rolls up the work developed across the
2.0.x beta series since the 1.12.0 release. Detailed, step-by-step notes are in
the individual pre-releases (v2.0.0 through v2.0.9999); the highlights are
summarized below.

Requirements and platform

  • Qt 6 only: support for Qt 5.x has been removed and Qt 6.2 is the new minimum
    (the Qt Svg module is now also required).
  • Requires a LAMMPS library from 30 March 2026 or newer, so all GUI features
    are available unconditionally.

Charts and data analysis

  • Native chart renderer: the Qt Charts and Qt Graphs backends were replaced by
    a single self-contained QPainter-based renderer, so charts look and behave
    identically on every platform and Qt version and the build no longer depends on
    those modules.
  • Plot external data files (File > Plot Data File..., Ctrl+Shift+P):
    whitespace/.dat, CSV, LAMMPS YAML, or JSON files plotted in the chart window
    without running a simulation, with a column picker (selection, renaming, and
    derived LeptonMini expression columns) and multi-file overlay.
  • Postprocess dialog: autocorrelation, polynomial fits, Birch-Murnaghan
    equation-of-state fits, and custom-function plotting and nonlinear curve fitting
    (Levenberg-Marquardt) via a vendored, JIT-free subset of the Lepton parser.
  • Chart Style dialog: lines / points / lines+points display modes with
    independent styling of the raw and processed series, plus an optional in-plot
    legend (remembered across sessions, labeled by the editable Y-axis title).
  • Reference lines: labeled vertical or horizontal annotation lines drawn
    across every chart in the window.

Snapshot image viewer and color maps

  • Color bonds by a per-bond compute bond/local value (distance, force,
    energy, ...), with an independent bond color map, range, and opacity.
  • Color maps overhauled: defined once as a single source of truth shared by
    the dump-command builder and the dialog swatches; corrected the
    perceptually-uniform maps (Viridis, Plasma, Inferno) and added Magma, Cividis,
    and Turbo (18 maps total), each with a Reverse option.
  • Generated dump image commands now emit only the settings that differ from the
    LAMMPS defaults; added a background-gradient toggle and more robust rendering
    (recovers from stopped runs, supports fix graphics/labels color scales).

Slide show and image viewing

  • View Image File(s)... (Ctrl+Shift+J) and standalone viewer modes, with
    ImageMagick conversion for formats Qt cannot decode natively.
  • Stable slide-show window sizing across differently sized images, Start/Stop
    range controls    , range-limited delete, and a color-coded navigation slider.

Tutorials

  • The Tutorials menu now supports multiple collections: the original set
    became Soft Matter, a new Materials Science collection (14 tutorials) was
    added, along with a placeholder for a planned Granular / DEM collection.

User interface

  • Reorganized File menu with clearer entry names and an Inspect Restart
    File     action, plus new keyboard shortcuts.
  • New command-line flags to open files directly: -c/--chart,
    -i/--image, and -t/--text.
  • SVG icon overhaul (sharp on HiDPI/Retina displays), consistent square
    toolbars, and application-themed text context-menu icons on every platform.
  • Plugin-mode LAMMPS library handling: choose to exit, browse for, or download
    a compatible shared library (from first-run, the About menu, or Preferences),
    with SHA-256 checksum verification.

Packaging, CI, and internals

  • Flatpak packaging and continuous integration across Linux (flatpak), macOS
    (.dmg), and Windows (MSVC and a MinGW-built NSIS installer).
  • Extensive refactoring for consistency and testability: short Cfg/Keys
    constant namespaces, QString-based interfaces, Qt-free least-squares / analysis
    / fitting cores, a pure dump-image command builder, and broadened unit and GUI
    test coverage.
  • Thoroughly revised, re-indexed documentation with refreshed screenshots.

Full Changelog: v1.12.0...v3.0.0

The binary packages attached below include a pre-compiled LAMMPS shared library
with a selection of packages enabled. That library can be replaced with a
different, compatible version using the -p command-line flag or through the
preferences settings, so the GUI can be used with custom-compiled LAMMPS builds
or more recent LAMMPS sources, provided they are recent enough to include all
features required by this version of LAMMPS-GUI. See the online documentation at
https://lammps-gui.lammps.org/ for more information.

If you are looking for LAMMPS-GUI packages with a LAMMPS executable included and
directly linked to LAMMPS, please check out the LAMMPS releases page at
https://github.com/lammps/lammps/releases

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