Dpdata with DFTB+

Question

Dpdata with DFTB+

Closed this issue a year ago · 4 comments

Will DFTB+(https://dftbplus.org/about-dftb) be added to dpdata?

Answer 1 · 2021-07-03T13:53:30.000Z

Is there a preferred way to connect to external codes? In DFTB+ we generate machine readable tagged files (which we consider to be more robust than parsing the human readable data) but also offer an API and i-PI socket communication.

Answer 2 · 2021-07-03T20:11:53.000Z

I'm refactoring dpdata in #168 to add a plugin system. When it's ready, it will become much easier to add a format without changing the main program of dpdata, and it will be possible to add a format outside dpdata.

Answer 3 · 2021-07-14T07:51:40.000Z

I'm refactoring dpdata in #168 to add a plugin system. When it's ready, it will become much easier to add a format without changing the main program of dpdata, and it will be possible to add a format outside dpdata.

Thanks. I will try when it is ok.

Answer 4 · 2021-07-14T08:21:41.000Z

It probably would make sense to look at a plugin for ASE or one of the other integrated frameworks, as this rapidly provides access to many different codes (including DFTB+).