make geometric optimization in python - Githubissues

grimme-lab / xtb-python

Python API for the extended tight binding program package

https://xtb-python.readthedocs.io

GNU Lesser General Public License v3.0

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make geometric optimization in python #106

Open thegodone opened 1 year ago

thegodone commented 1 year ago

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 calculator is available in python code

Describe alternatives you've considered

maybe we can have a explanation of the step of the geometric optimization step that need to be done in python or make the wrapper in python

Additional context