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CHANGELOG.md

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Changelog

This changelog keeps track of changes in a user-friendly way. It is based on keep a changelog by Olivier Lacan.

v1.1.1 - 2023-07-11

Improved

  • Enabled link time optimisation which reduces calculation time by at least 30 %.

v1.1.0 - 2022-12-06

Added

  • Added full support for charged atoms in structures, along with default ionic radii for common ions.

Improved

  • The error message that occurs when an incomplete list of input arguments are provided in the CLI is now more descriptive.
  • Chemical formulas no longer contain the subscript "1" when an atom only occurs once.
  • The molecular volume is now also displayed in the results summary.
  • Reports now include information to find results relevant to porous materials and cavities in cage compounds.

Fixed

  • Fix an issue where the application would crash, when an invalid elements file was provided while attempting to load a structure file.
  • Fix an issue where some atoms were rarely counted twice inside unit cells, thus generating the wrong chemical formula.

v1.0.0 - 2021-09-14

Added

  • Allow CIF files for structure input.
  • Add variants of selected space groups with rhombohedral/hexagonal or Origin-2 settings in the space_groups definition file.
  • In two probe mode, cavity types such as Tunnels, Pockets, and Isolated Cavities can now be distinguished.
  • Molecular volume including isolated cavities is now provided in the report.

Changed

  • Cavity list output now hides unneeded columns, both in GUI and CLI.
  • Default grid resolution is now 0.2 A instead of 0.1 A.

v0.2.0 - 2021-07-11

Added

  • The name of the output files from the automatic export option now include the name of the input structure file.
  • Fully functional command line interface that allows accessing all functionalities directly form the command line.
  • Macroscopic volume and surface area values are now provided in the report.
  • Unit cell volume fractions are now provided in the report.
  • Add drop down menu with common values to probe radius input text box.

Fixed

  • Copy-pasting file paths can now be done, by pressing enter inside the text box after pasting.

v0.1.0 - 2021-06-17

  • First beta release