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**Describe the bug**
The parametrization files given in `./xtb` are not used in the binary.
**To Reproduce**
Steps to reproduce the behaviour:
1. Change parametrization in e.g. `./xtb/param_g…
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**Describe the bug**
When running `xtb POSCAR --opt --gfn 1` on the POSCAR below, the resulting converged structure has bond lengths that are roughly 2x as long as physically reasonable.
When doin…
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Hello,
I'm trying to build xtb with GPU support on my system and have followed the instructions from the documentation ([Building with GPU support](https://xtb-docs.readthedocs.io/en/latest/develop…
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This error appears in the `xtb` CI when testing CPCM-X with GCC 10 and might be an issue with the implementation of the element dict access:
````
Program received signal SIGSEGV: Segmentation faul…
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Congrats on the new release!
In corporate environment behind the proxy, new version starts very slow (>2 min). I guess it has to do with a configuration file stored online. There is nothing interesti…
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Dear developers of xTB,
I am asking for a help with the unstable MD run. I am trying to simulate the peptide composed of some non canonical amino acids, 25 residues long (close to 500 atoms), for 10…
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**Describe the bug**
With small molecules, CPCM-X calculations often segfault.
**To Reproduce**
Steps to reproduce the behavior:
1. happens with input ``ammonia.xyz``:
```
4
HF/STO-3G CCCBD…
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**Describe the bug**
I get an unhandled python exception if I try to use the `clang-cl` C compiler in a mingw64 shell.
```
The Meson build system
Version: 0.62.99
Source dir: C:/msys64/home/ba…
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xtb currently ships with a preliminary interface to Gaussian. However, the basic interface doesn't include the ability to pass Hessian information, which is critical for some optimization problems (su…
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## Description
Found while testing https://github.com/brave/brave-browser/issues/29985
`Brave Translate` header is not translated other locales like Kannada and Hindi
## Steps to Reproduce
…