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ReleaseNotes.md

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Version 1.3.1 is a patch release fixing some critical module issues along with some general UI issues and problems, and updating documentation.

Major Changes in v1.3.1

  • Fix: Accumulate module did not correctly work with multiple specified Targets.
  • Fix: Angle, AxisAngle, IntraAngle, and DAngle modules did not normalise output data correctly.
  • I/O: Errors in input files are handled less aggressively, trying to continue loading the file wherever possible.

Minor Changes in v1.3.1

  • Fix: Crashes when modifying some aspects of sites.
  • Fix: Occasional crashes when empty expressions were present in keywords in the GUI.
  • Fix: Specifying a non-existent restart file on the command-line now raises an error.
  • Fix: Interaction potentials keywords now have default parameters populated everywhere.
  • Fix: General UI improvements for menu item actions.
  • UI: Hyperlink messages status label to messages tab.
  • Docs: Updated to reflect new nodes, fixed some other issues.

Major Changes in v1.3

Input File Compatibility with v1.2

Some users may experience errors when reading input files containing an AxisAngle module due to a small change made in keywords which accepted axis arguments. These keywords now take simplified string arguments of "X", "Y", or "Z" rather than "XAxis", "YAxis", or "ZAxis".

Coordination Number Histograms

A new module HistogramCN has been introduced to calculate histograms of coordination numbers between sites, complementing the integral "full average sum" available in the SiteRDF module.

Fragment Sites

A third site type - "Fragment" - has been added to extend the utility of dynamically-generated sites for analysis / procedural purposes. These sites are constructed from chemical environment / connectivity by means of NETA descriptions, and provide rich new options for determining specific site locations within complex systems.

Manipulation of Sites in Procedures

With the introduction of the "Fragment" site type a new procedure node RotateFragment is now available, and can operate on a selection of fragment sites and apply rotations about a selected axis.

Minor Changes in v1.3

  • New: Added random() and randomi(int) functions to the expression parser.
  • Code: Early-stage TOML input file I/O introduced (not yet available to the end user).
  • Code: Significant renaming of files in the codebase to conform more uniformly to a single naming convention (lowerCamelCase).