Timo Sommer

**Describe the bug** I have found that when reading in a cif file of a doped structure, where hydrogen and another element share the same lattice site, the hydrogen is...

json flag ignored with tblite

1

If I call xtb with tblite (`--tblite`), the json flag (`--json`) is ignored and there will be no output json file written. Same thing if the command to write the...

Visibly different structure depending on OMP_NUM_THREADS

2

**Describe the bug** xtb structure optimization seems to give visibly different structures depending on the value of OMP_NUM_THREADS. **To Reproduce** Steps to reproduce the behaviour: 1. Input file: [test.xyz.gz](https://github.com/grimme-lab/xtb/files/14666432/test.xyz.gz) 2....

'atommasses' array doubled for NBO calculations

1

For Gaussian singlepoint calculations with NBO appended, when parsing the .log file, I would expect the `atommasses` to stay just the same as for a singlepoint calculation. However, after the...