xtb-python

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Distribution for Mac M1

4

### Is your feature request related to a problem? Please describe. I am finding that there is no distribution for M1 Mac machines on `conda-forge` ### Describe the solution you'd...

stenczelt

Pointcharge gradient

3

Is it possible to get access to the pointcharge gradient in the API ? I could not find it.

RagnarB83

atomic spin populations

7

### Is your feature request related to a problem? Please describe. I would like to (quantitatively) analyze xTB atomic spin populations for radical chemistry ### Describe the solution you'd like...

jackwebersdgr

Looking for (co-)maintainers

10

I'm looking for somebody interested in developing and maintaining this project going forward. Personally, I consider this project finished given the initial scope was to provide native integration with QCEngine...

awvwgk

wanna get a function of optimization

1

### Is your feature request related to a problem? Please describe. In API documentation, there is only single point calculation method. It is really helpful if the python_xtb could contain...

sym823808458

Request: Optimization in xtb-python

2

Hello I would like to request an optimization scheme in the python module like the xTB program itself. I know this is possible with ASE, but ASE tends to slow...

retinavr

I am using the GFN0-xTB calculator for geometry optimization of a periodic system. However, the optimization always terminates at a certain step where some of the forces become infinite (or...

ShaunHan

ASE support for net charge

10

### Describe the bug Directly using XTB-python interface the charge= parameter can be passed, but employing the same approach with ASE/XTB, charge doesn't get propagated Ie, this works for charge=0...

bieniekmateusz

Cannot deepcopy the Atoms object post calculation

2

Currently, it is not possible to `deepcopy()` the Atoms object after an xTB calculation with the ASE interface. ```python from copy import deepcopy from xtb.ase.calculator import XTB from ase.build import...

Andrew-S-Rosen

geometry optimisation with fixed dihedral

4

### Is your feature request related to a problem? Please describe. I'm interested in integrating the xTB into a package for the automatic procedure and it would be good if...

xiki-tempula