xtb-python

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calculation that worked on 20.1 is failing on later versions

3

### Describe the bug A single point calculation that completed on version `v20.1` cannot be evaluated with `v20.2` and `v22.1`. This is a specific example, a pair of `OH` separated...

stenczelt

I am using the ASE interface like this: ```python atoms = ase.Atoms(positions=pos, numbers=numbers, charges=charges) atoms.calc = XTB(method="GFN-FF") ase.optimize.LBFGS(atoms, logfile=os.devnull).run(0.001, 20) ``` Despite directing the log to devnull, the optimizer still...

peastman

Memory Overflow of the ASE calculator

3

### Describe the bug I try to calculate the xtb energies of the QM9 database - 133885 structures. But at 6000 structures the memory usage exceeds 32GB, resulting in my...

jan-janssen

### Is your feature request related to a problem? Please describe. Add attributes of fetching HOMO, LUMO and H-L gap in `xtb.ase.calculator` ### Describe the solution you'd like Add something...

pikakolendo02

I'm curious how xtb-python decides how many threads / processes xTB should use when installed through a simple `pip install xtb`? Technically I include xtb as a dependency in my...

joshkamm

Discrepancy between vibrational frequencies computed using `xtb` and `xtb-python` (but not with `tblite`)

3

# Overview I'm getting different values for the vibrational frequencies when I use the standalone `xtb` executable with the `--hess` flag and when I use the Python API provided with...

Andrew-S-Rosen

Unhandled xTB errors such as NaN energy, incorrect net charge, and huge partial charges

2

### Describe the bug For some inputs, xtb-python produces impossible outputs which are not handled as errors. ### To Reproduce This is a script to demonstrate unhandled xTB errors for...

jminuse

How could I use GBSA implicit solvent model when I integrate xtb program with the ase calculator by xtb-python?

ruauar

### Describe the bug xtb (the underlying library) does not close file descriptors after writing logs to them. This causes multiple issues with logs. If you are performing a large...

coltonbh

Error installing on conda

3

**Describe the bug** Hello, I am having an error intalling xtb. I am runing conda on windows. ```` (MetalDock) C:\Users\hgrac>pip install xtb Collecting xtb Using cached xtb-22.1.tar.gz (62 kB) Installing...

Hgracia