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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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geometry optimisation with fixed dihedral #67

Open xiki-tempula opened 2 years ago

xiki-tempula commented 2 years ago

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 one could do a geometry optimisation with fixed dihedral using the xTB python interface.

This is an extension of #38

Describe the solution you'd like

The interface could mimic the openMM interface

awvwgk commented 2 years ago

Requires https://github.com/grimme-lab/xtb-python/issues/54, https://github.com/grimme-lab/xtb-python/issues/38

awvwgk commented 2 years ago

Somebody has to come up with a stable API we can implement in C to drive geometry optimizations externally (this has to happen in xtb).

xiki-tempula commented 2 years ago

@awvwgk Do you mean a C API or a python API?

awvwgk commented 2 years ago

We have to implement it in a C API first.