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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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Request: Optimization in xtb-python #38

Open retinavr opened 3 years ago

retinavr commented 3 years ago

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 down things. Currently im getting a timing of 0.05 seconds for a simple linear water molecule with no angle using ASE and about 0.2 seconds for a carbon nanotube with 120 C atoms. I believe if an optimization is done without using ASE, it can run faster. The reason for my request is that I am currently developing a VR platform for molecular simulation (scripting is done using python) and am implementing an interactive forcefield that needs a 5 step optimization to be run in approximately 0.015 seconds. If the optimization is slower, the relaxation will not be in "real-time". I can imagine it is possible as the xTB program already has the ability to optimize using the different methods.

Thank you Kind regards Zan Mahmood

danielhollas commented 2 years ago

@awvwgk I am very interested in this feature, is it still in the cards for this project? If so, I could take a swing at it, although I am unfamiliar with xtb and xtb-python source codes. Do you have some estimate of how much work would it be to add this?

Thanks!

Daniel Hollas University of Bristol

awvwgk commented 2 years ago

This would be the best issue to start looking into: https://github.com/grimme-lab/xtb/issues/403