LAMMPS GUI improvements

[akohlmey]

Summary

This pull request implements a number of improvements to the LAMMPS GUI application.

Related Issue(s)

Fixes #3882

Author(s)

Axel Kohlmeyer, Temple U

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

Yes.

Implementation Notes

The following individual changes are included:

• expand documentation about compiling the lammps-gui command
• add new window for plotting thermodynamic data collected during the run
• add dialog to allow setting variables, populate with data parsed from input (index variables and undefined variables)
• add contextual help that will open a webbrowser to show the doc page corresponding to the command in a line, triggered via right-click with the mouse or CTRL-? hotkey
• collected thermo data can be exported to gnuplot format or CSV format
• store window sizes on close for main, log, and chart window
• add option to preferences to replace an existing log or chart window instead of creating a new one
• prevent segfaults when interrupting runs or closing without stopping a run
• prevent starting a new run when a run is already ongoing
• fix bug where the editor text was modified before sending to LAMMPS due to locale settings, enforce "C" locale
• enable more settings in the preferences dialog including the choice of fonts
• store up to 5 recent files and add them to the File menu for quick loading
• recover the lost functionality of clearing all customized settings back to defaults
• tweak layout of the "About" dialog, make its fontsize depend on the global font size
• Add checkbox to Snapshot preference to select ambient occlusion (HQ Image mode)
• Add support for 2x2 full scene anti-aliasing for cleaner pictures
• "Near interactive" image control allows changing zoom and view parameters, i.e. rotation via button clicks, also toggle higher quality rendering
• Background and box color can be selected in the preferences dialog
• Drop down list of available groups allows to quickly rerender with different selections of atoms
• Only restart LAMMPS class instance after changing preferences, when change of command line flags require it
• Add option to launch OVITO and VMD with a data file of the current state written to a temp folder
• fixes for dynamic loading of the LAMMPS library, currently only works on Linux and Windows
• relaunch LAMMPS GUI for a clean start when the LAMMPS library plugin path is changed

Post Submission Checklist

• The feature or features in this pull request is complete
• Licensing information is complete
• Corresponding author information is complete
• The source code follows the LAMMPS formatting guidelines
• Suitable new documentation files and/or updates to the existing docs are included
• The added/updated documentation is integrated and tested with the documentation build system
• The feature has been verified to work with the conventional build system
• The feature has been verified to work with the CMake based build system
• A package specific README file has been included or updated

[akohlmey]

@lammps/core This represents a significant upgrade over the version in the stable release. Many items from the TODO list are implemented and then some. Also a more detailed description is included as a "howto" file. Will produce new binary packages for testing out and feedback when I am back home tonight.