Distributing patch file for VASP

[seongjoojung]

Hi, I'd like to upload a patch file for VASP from my github, similar to how VTST codes and other custom patches are being distributed. I've prepared a patch so that in includes as little original code as possible. I've also made sure to put a disclaimer about requiring a VASP license. Does distributing custom patches require an additional procedure or approval?

Best,
Seongjoo

[martin.schlipf]

Can you share the changes you intend to do with us? Generally, we allow for these kind of modifications to be released but it would nice to have a quick look at it.

[seongjoojung]

The patch is to allow relaxation to specific set of forces of the ions (proportionate to their Born effective charges) instead of zero forces, to simulate fixed electric field. Here are related papers:

https://journals.aps.org/prl/abstract/1 ... .91.057601
https://chemrxiv.org/engage/chemrxiv/ar ... 336f3a59aa

It seems I cannot attach the patch file itself, so I've made the github repository public for you to review. I plan to add instructions and tutorials for it.
https://github.com/seongjoojung/VASP-fo ... tion-patch

[martin.schlipf]

That file is certainly small enough that you can release it as it is. It is also for an old version of VASP so perhaps you want to distribute a newer patch file at some point.

[seongjoojung]

Sure, thanks.