xtb-python

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Strange segmentation fault

3

### Describe the bug Failed to run an optimization for a periodic cell by employing method GFN0-xTB with more than 2 adsorbed molecules within the MOF pore. The same run...

mvfbarrionuevo

CM5 charges from XTB ASE interface

2

### Is your feature request related to a problem? Please describe. Is there a way to get CM5 charges instead of Mulliken charges from xtb-ase interface? Any help would be...

leelasd

Can't redirect stdout from calculator singlepoint()

6

I have an application that will be running a lot of xtb calculations. I don't want my main output to be clogged with a lot of output from xtb itself...

craldaz

py-xtb and xtb report different solvation energies

3

I'm getting different solvation energies for water by using the xtb commandline interface and python interface. Input: ``` 3 O 0.000000 -0.000000 -0.066467 H 0.000000 0.758588 0.527436 H 0.000000 -0.798588...

leifjacobson

Can the output of python api include the HB energy ,XB energy,electrostat energy and repulsion energy ?

1

### Is your feature request related to a problem? Please describe. ### Describe the solution you'd like ### Describe alternatives you've considered ### Additional context

boyuezhong

EasyBuild module for xtb-python

1

Do you have any plans of creating an EasyBuild recipe for installing xtb-python? I have used the xtb easyconfig file to install xtb and that works without issues. On top...

steenlysgaard

Periodic support in ASE calculator

5

Hello, I was trying to use the ASE calculator in PBC with XTB using the GFN0-xTB parameters, which seem to work OK for the systems that I am studying. The...

rlaplaza

QCSchema Error handling

2

### Describe the bug When running GFNFF in the public QCArchive via QCEngine we have hit some errors but we unable to view the error message as creating the QCElemental...

jthorton

Hessian/Frequency Support

3

I am looking to compute atomization enthalpies with through QCEngine and found it is not yet supported. What's the route forward to adding support for Hessian calculations? I am not...

WardLT

I made quite good experience with https://github.com/ffy00/meson-python as PEP517 build backend for extension modules, which even allows to easily create sdists and wheels for distribution on PyPI. Maybe we should...

awvwgk