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Release v0.7.1 (tleedm)
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@fkraushofer fkraushofer released this 29 Nov 10:30
· 2 commits to main since this release
v0.7.1
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Learn about vigilant mode.

Updates tleedm. ImageJ plugins, bookkeeper, documentation and GUI are included for completeness, but are identical to previous versions.

  • Switched default separator in CSV input/output files back to comma (from semicolon). Semicolons will still be accepted in input files.
  • Fixes a major bug in applying unit cell scaling during full-dynamic optimization
  • Fixes some issues with saving fortran-compile.log files for diagnosis
  • Reduced angle tolerance for unit cell type detection and increased code consistency. This prevents some incorrect assignment of rhombic cells as hexagonal. However, this should not have caused any problems aside from incorrect cell types reported in the log files.
  • Fixed an issue that made it impossible to use the control.chem file as a starting configuration for a new search, because old output files were cleared from the working directory at the beginning of tleedm execution. Output files that can also serve as input (control.chem, refcalc-fd.out and superpos-spec.out) are now kept until needed, but still deleted at the start of the respective segments to avoid mistaking them for new output.
  • DISPLACEMENTS direction statements are now more tolerant to whitespace, e.g. '[ 1 -1]' or '[ 1 -1 ]' are accepted in place of '[1 -1]'.
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