Labels · grimme-lab/xtb-python

ase

Related to the atomic simulation environment integration

bug

Something isn't working

build

Build system related issues (platform, compilers)

Pull requests that update a dependency file

Improvements or additions to documentation

This issue or pull request already exists

New feature or request

Good for newcomers

Extra attention is needed

invalid

This issue or pull request is not correct

qca

Related to the QCArchive infrastructure

question

Further information is requested

This report has not yet been confirmed by the developers

unlikely

This issue describes a low-probability event in a distant future

xtb

Related to the upstream xtb dependency

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