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Version 2.0.99

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@akohlmey akohlmey released this 21 Jun 19:59
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v2.0.99
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akohlmey Axel Kohlmeyer
GPG key ID: D9B44E93BF0C375A
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Learn about vigilant mode.
eed94a5
This commit was signed with the committer’s verified signature.
akohlmey Axel Kohlmeyer
GPG key ID: D9B44E93BF0C375A
Verified
Learn about vigilant mode.

This is a pre-release snapshot on the way to version 2.1.0. It collects the dump-image / Snapshot Image Viewer work accumulated since v2.0.90, centered on coloring bonds by a per-bond property and a complete overhaul of the color maps.

New Features

Bond coloring by a per-bond property

  • The Snapshot Image Viewer can color bonds by a per-bond compute bond/local value (distance, force, energy, ...): select one of the bond/local attributes (dist, dx/dy/dz, engpot, force, fx/fy/fz, engvib, engrot, engtrans, omega, velvib) as the bond Color and the bonds are rendered through a color map (new dump image ... bond c_ID + dump_modify ... bmap).
  • Dedicated bond color Map / Min / Max row in the Atom and bond settings dialog, independent of the atom color map.
  • Bonds gained their own Opacity, independent of the atom transparency.
  • Offered only where it is meaningful: compute bond/local requires real bonds, so the by-value options are hidden for atom styles without bonds and while AutoBonds (distance-derived bonds) is active; a stale saved selection falls back to coloring bonds by atom.
  • The "copy dump command to clipboard" action emits a self-contained snippet, prepending the matching compute bond/local line.

Color maps

  • Every dump-image color map is now defined once, in a single C++ table shared by the command builder and the dialog preview swatches, so the swatch you pick matches what LAMMPS renders (the two had drifted apart).
  • The perceptually-uniform maps were corrected against canonical matplotlib data: Viridis and Inferno now match their namesakes (the previous "Inferno" was actually magma).
  • Added Magma, Cividis, and Turbo maps (18 color maps in total), offered for both atoms and bonds.
  • A color-map preview figure and an "Adding or modifying a color map" section were added to the documentation.

Support for more Tutorials

  • The Tutorials menu has been redesigned to support multiple collections of Tutorials
  • The code for creating the tutorial wizards has been generalized and modularized so adding tutorials will be easier
  • Links for the git repository of the upcoming materials science tutorials have been added
  • Preliminary logo images for the currently 14 materials science tutorials have been added
  • A placeholder for planned Granular / DEM tutorials added

Improvements

  • The viewer renders via an explicit dump / run 0 sequence and sanitizes the LAMMPS state on entry -- it resets a leftover stop-button timeout and purges the input deck's dumps -- fixing cases where no image was produced after a stopped or halted run (and avoiding clobbering the input deck's own dump output).
  • The generated dump image / dump_modify command now emits only the settings that differ from the LAMMPS defaults, keeping the rendered command (and the clipboard copy) compact; the GUI's own dump-image defaults were reconciled to the LAMMPS defaults.
  • A background-gradient toggle was added to the viewer, and the Atom and bond settings dialog layout was unified and tightened (matching Color / Size / Opacity / Map rows for atoms and bonds).
  • The internal tables for mapping commands to the online help and for compute/fix styles supporting dump image have been updated.

Bug Fixes

  • Bond color-by-value is restricted to real bonds and cannot be applied to bondless atom styles (atomic, charge, sphere, ...) or with AutoBonds.
  • Fixed the Snapshot Image preferences keys, default values, and widget wiring.

Full Changelog: v2.0.90...v2.0.99

Please note that the binary packages attached to a release 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. This allows using the GUI package with custom-compiled LAMMPS versions including additional packages or from more recent LAMMPS sources, provided they are recent enough to include all features required by this version of LAMMPS-GUI. Please see the online documentation at https://lammps-gui.lammps.org/ for more information.

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