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@Stianpr20 Stianpr20 released this 03 Sep 21:45
· 45 commits to master since this release
2.4.0
803d9b8

Improvements to SynthesiseStructure

  • Creating single element (or void) unit cells now possible with SynthesiseStructure[<chemical symbol>, _, _].
  • Added "Shuffled" as a possible setting to the "SelectionMethod" option in SynthesiseStructure.
  • Added Boolean option "Padding" to SynthesiseStructure which utilises the InputCheck["PadDomain", _, _] snippet.
  • Refactored SynthesiseStructure; when inputting a list of entities, an appropriate domain representation will be created and relayed to the function expecting a domain signature.
  • "UsePlacementBuffer" option of SynthesiseStructure deprecated; "Padding" will now be used instead.
  • If a domain is not covered in the mapping from integers to entities in SynthesiseStructure, empty cells will now be used instead of throwing an error.

Improvements to EmbedStructure

  • Enabled the possibility to embed in void (message EmbedStructure::VoidHost removed).

Improvements to space group database

  • Removed entries such as HermannMauguinFullAlt in space groups with multiple origins.
  • For rhombohedral space groups, the note specifying obverse setting was moved to the alternative settings section.
  • Regenerated $GroupSymbolRedirect.
  • Minor error corrections.

New InputCheck snippets

  • Added snippet InputCheck["GenerateTargetPositions", _] (currently used in ConstructDomains, DomainPlot, EmbedStructure, ExpandCrystal and SynthesiseStructure).
  • Added snippet InputCheck["PadDomain", _, _].
  • Added snippets InputCheck["ShallowDisplayCrystal", _] (employed in: ImportCrystalData, UnitCellTransformation).
  • Added snippets InputCheck["FilterSpecialLabels", _] and InputCheck["HandleSpecialLabels", _] for processing chemical element symbols and "Void".
  • Added snippet InputCheck["CrystalEntityQ", _].

Miscellaneous

  • Added the option ImageDimensions to SimulateDiffractionPattern for specifying the width and height of the produced image (ExportCrystalData and InputCheck["GetReciprocalImageOrientation", __] also updated to comply with this change).
  • Appended a missing _alt to the CIF definition _space_group_name_H-M in the list of space group search keys in ImportCrystalData.
  • Fixed errors in the $GroupSymbolRedirect data file (thanks to Tobias Hadamek for finding this).
  • ImportCrystalData now takes away tildes (~) if they are present in the chemical formulas.
  • Fixed a bug where GetScatteringCrossSections would not work on Windows due to different line break implementations (thanks to Tobias Hadamek for discovering this).
  • An error is now given when attempting to use a chemical symbol or "Void" for the name a crystal to be imported from a cif file through ImportCrystalData.
  • CrystalPlot will now plot empty structures without errors.
  • Demo file DemoBlocksAB.m removed (these structures will now be generated on demand).
  • Updated code part B.2 in InputCheck["InterpretSpaceGroup", __] to find origin choice automatically.
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