Planned Features - Githubissues

grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding

https://dxtb.readthedocs.io

Apache License 2.0

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Planned Features #163

Open marvinfriede opened 3 months ago

marvinfriede commented 3 months ago

A list of planned features and (long term) goals for dxtb.

[ ] GFN2-xTB
[ ] higher-order derivatives with functorch and implicit differentiation (replace xitorch with parts of torchopt)
[ ] improved solvation
[x] Python 3.12 support (#172)
[x] macOS support (#166)
[x] Windows support (#166)
[ ] spin polarization (spGFN)

yuanqidu commented 3 months ago

Thanks for proposing the features! Great work! I am wondering when GFN2-xTB is planned to be supported.

marvinfriede commented 3 months ago

Thanks for proposing the features! Great work! I am wondering when GFN2-xTB is planned to be supported.

Thanks! We will tackle GFN2 probably around the beginning of next year, maybe we can draft a rough version a bit earlier. But currently, we are focusing on applying dxtb.

yuanqidu commented 3 months ago

Thank you so much! Looking forward to using GFN2-xTB!

rdguerrerom commented 1 month ago

Hi,

I would like to inquire whether there are any plans to include support for calculating excited state energies, gradients, and non-adiabatic couplings using an efficient method, such as hole–hole Tamm–Dancoff approximated density functional theory (hh-TDA-DFT).

Thank you for your time and consideration.

marvinfriede commented 1 month ago

Hi,

I would like to inquire whether there are any plans to include support for calculating excited state energies, gradients, and non-adiabatic couplings using an efficient method, such as hole–hole Tamm–Dancoff approximated density functional theory (hh-TDA-DFT).

Thank you for your time and consideration.

Hi, unfortunately, we are not planning on implementing excited state methods. I'm sorry.