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What does <code>get_charges</code> return?

Status: Open.

#235 In grimme-lab/dxtb;

· njzjz opened on Aug 5, 2025

ModuleNotFoundError: No module named 'tad_mctc.ncoord.typing'

Status: Open.

#234 In grimme-lab/dxtb;

· njzjz opened on Aug 5, 2025

Shape of Hessian in batched calculations

Status: Open.

#233 In grimme-lab/dxtb;

· blaschma opened on Jul 23, 2025

Hessian calculation cost much more memory

Status: Open.

#231 In grimme-lab/dxtb;

· LiuGaoyong opened on Jul 2, 2025

Fitting parameters to other datasets

featureNew featuresNew features

help wantedExtra attention is neededExtra attention is needed

questionFurther information is requestedFurther information is requested

Status: Open.

#164 In grimme-lab/dxtb;

· AdeeshKolluru opened on Sep 4, 2024

Planned Features

enhancementNew feature or requestNew feature or request

featureNew featuresNew features

Status: Open.

#163 In grimme-lab/dxtb;

· marvinfriede opened on Aug 24, 2024