Issues

• Use mindlessgen as a pre-screening and optimization tool for metalorganic complexes

  enhancementscripts
  Feature

  grimme-lab/MindlessGen#139 · Filter by author marcelmbn opened on Sep 21, 2025
  1

  

• Add option to read in simple keywords for ORCA

  enhancementinterface
  Feature

  grimme-lab/MindlessGen#124 · Filter by author marcelmbn opened on Feb 17, 2025
  

• Cn rotation not recognized by TURBOMOLE (prevents symmetric optimization)

  algorithminterfaceunconfirmed
  Bug

  grimme-lab/MindlessGen#117 · Filter by author marcelmbn opened on Jan 29, 2025
  1

  

• Add the option to change the probability of the atom type occurence

  enhancement
  Feature

  grimme-lab/MindlessGen#77 · Filter by author gasevic opened on Nov 12, 2024
  2

  

• Set number of "unique" atom types

  enhancement
  Feature

  grimme-lab/MindlessGen#75 · Filter by author gasevic opened on Nov 12, 2024
  1

  

• Increase electronic temperature for Fermi smearing when using xTB

  enhancement
  Task

  grimme-lab/MindlessGen#71 · Filter by author marcelmbn opened on Nov 6, 2024
  2

  

• Documentation required

  documentation
  grimme-lab/MindlessGen#67 · Filter by author marcelmbn opened on Oct 19, 2024 · v1.0.0
  

• Element-specific scaling of vdW radii

  algorithmenhancement
  grimme-lab/MindlessGen#59 · Filter by author marcelmbn opened on Oct 9, 2024
  1

• Output of forbidden elements shows the array instead of the number of the element.

  bug
  grimme-lab/MindlessGen#57 · Filter by author jonathan-schoeps opened on Oct 8, 2024
  

• Generate template mindlessgen.toml

  enhancement
  grimme-lab/MindlessGen#54 · Filter by author marcelmbn opened on Oct 7, 2024

• Transparent information flow from external program to the user

  enhancement
  grimme-lab/MindlessGen#47 · Filter by author jonathan-schoeps opened on Sep 25, 2024
  

• Avoiding 2D-like structures which are just a "chain" of atoms

  enhancement
  grimme-lab/MindlessGen#46 · Filter by author marcelmbn opened on Sep 25, 2024
  

• Automated conformer search and ensemble generation with CREST

  data-processingenhancement
  grimme-lab/MindlessGen#18 · Filter by author marcelmbn opened on Aug 27, 2024
  

• Randomized metal high spin complex generation

  algorithmenhancement
  grimme-lab/MindlessGen#17 · Filter by author marcelmbn opened on Aug 27, 2024 · v1.0.0

• Bypassing reduction to one fragment and instead printing optimized fragments on their own

  data-processingenhancement
  grimme-lab/MindlessGen#2 · Filter by author marcelmbn opened on Aug 16, 2024 · v1.0.0