search

deepmodeling / dpdata

A Python package for manipulating atomistic data of software in computational science
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
196 stars 132 forks source link

Dpdata with DFTB+ #167

Closed zcb-code closed 1 year ago

zcb-code commented 3 years ago

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

bhourahine commented 3 years ago

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.

njzjz commented 3 years ago

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.

zcb-code commented 3 years ago

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.

bhourahine commented 3 years ago

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+).