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Add option to read in simple keywords for ORCA

enhancementNew feature or requestNew feature or request

interface

Status: Open.

Feature

#124 In grimme-lab/MindlessGen;

· marcelmbn opened on Feb 17, 2025

<code>Cn</code> rotation not recognized by TURBOMOLE (prevents symmetric optimization)

algorithmRelated to the back-end algorithm for generating the mindless molecules.Related to the back-end algorithm for generating the mindless molecules.

interface

unconfirmedIssue has not been or cannot be confirmed.Issue has not been or cannot be confirmed.

Status: Open.

Bug

#117 In grimme-lab/MindlessGen;

· marcelmbn opened on Jan 29, 2025

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

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#77 In grimme-lab/MindlessGen;

· gasevic opened on Nov 12, 2024

Set number of "unique" atom types

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#75 In grimme-lab/MindlessGen;

· gasevic opened on Nov 12, 2024

Increase electronic temperature for Fermi smearing when using xTB

enhancementNew feature or requestNew feature or request

Status: Open.

Task

#71 In grimme-lab/MindlessGen;

· marcelmbn opened on Nov 6, 2024

Documentation required

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#67 In grimme-lab/MindlessGen;

· marcelmbn opened on Oct 19, 2024

· 

v1.0.0

Element-specific scaling of vdW radii

algorithmRelated to the back-end algorithm for generating the mindless molecules.Related to the back-end algorithm for generating the mindless molecules.

enhancementNew feature or requestNew feature or request

Status: Open.

#59 In grimme-lab/MindlessGen;

· marcelmbn opened on Oct 9, 2024

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

bugSomething isn't workingSomething isn't working

Status: Open.

#57 In grimme-lab/MindlessGen;

· jonathan-schoeps opened on Oct 8, 2024

Generate template <code>mindlessgen.toml</code>

enhancementNew feature or requestNew feature or request

Status: Open.

#54 In grimme-lab/MindlessGen;

· marcelmbn opened on Oct 7, 2024

Transparent information flow from external program to the user

enhancementNew feature or requestNew feature or request

Status: Open.

#47 In grimme-lab/MindlessGen;

· jonathan-schoeps opened on Sep 25, 2024

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

enhancementNew feature or requestNew feature or request

Status: Open.

#46 In grimme-lab/MindlessGen;

· marcelmbn opened on Sep 25, 2024

Automated conformer search and ensemble generation with CREST

data-processingRelated to steps that do not belong to the core algorithm but only handle the results.Related to steps that do not belong to the core algorithm but only handle the results.

enhancementNew feature or requestNew feature or request

Status: Open.

#18 In grimme-lab/MindlessGen;

· marcelmbn opened on Aug 27, 2024