xtb-python

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The documentation should mention for the conda-forge install that `xtb` has better threading performance if used with the MKL backend for BLAS. In https://xtb-python.readthedocs.io/en/latest/installation.html#installation-with-conda only the basic setup is mentioned....

awvwgk

Hi, I have followed the conda install instructions for xtb `conda install xtb-python` However when I try to import from xtb I get this error: `from xtb.interface import Calculator from...

MKCarter

### Is your feature request related to a problem? Please describe. Would it be possible to have a new release of xtb-python and upload it to conda-forge with some of...

jthorton

Added typing_extensions to dependencies.

4

### Description Fixes #111 ### Changelog description Added `typing_extensions` to dependencies. ### Status Good to go!

coltonbh

### Describe the bug xtb will not run after an installation using `conda` or `pip` because it is missing the `typing_extensions` dependency. ``` Traceback (most recent call last): File "/home/cbh/dev/personal/qcop/script3.py",...

coltonbh

Highly Variable and Degraded Performance from PyPi installation

2

### Describe the bug Running calculations using `xtb` installed using `pip` leads to highly variable and often severely degraded performance (up to 3 orders of magnitude slower runtime). This performance...

coltonbh

…s check for third party dependency package. This dependency is correctly specified in pyproject.toml. ### Description Fixes #108 ### Changelog description Fixed incorrect hard coded version in __init.__py. Removed superfluous...

coltonbh

### Describe the bug The version numbers is wrong for `xtb`. It is hardcoded incorrectly in the top level `__init__.py` file ### To Reproduce ```sh pip install xtb==22.1 # latest...

coltonbh

### Description Add possibility to set charge and multiplicity as part of the calculator ### Changelog description - support charge and multiplicity keywords in ASE calculator ### Status - [...

awvwgk

### Is your feature request related to a problem? Please describe. can we reproduce the xtb terminal procedure into python ? ### Describe the solution you'd like only single point...

thegodone