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@jvalegre jvalegre released this 06 Feb 17:05
· 201 commits to master since this release
1.4.2
dee540c
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Learn about vigilant mode.
  • Fixed an error that raised when using CSEARCH-CREST with organic molecules.
  • Adding more information printed when running CSEARCH
  • Updated README with citations from external programs
  • Fixed a bug during filtering of xTB conformers in CMIN (using kcal/mol instead of Hartree
    in the filters now)
  • Writing CSEARCH-CREST conformers in kcal/mol instead of Hartrees
  • Templates are not active when using metals with different number of ligands
    (i.e. if complex_type='linear' and Cu2+/CuL2 are used simultaneously)
  • Fixed squarepyramidal templates
Assets 2