deepmodeling/dpdata

Change values of dpdata.LabeledSystem() and multi frames for ‘abacus/scf’

AroundPeking opened this issue · 0 comments

Discussed in #454

Originally posted by AroundPeking April 20, 2023
Two questions I wanna ask:

  1. I wanna change the values of dpdata.LabeledSystem(), like that dsys_3['virials']=dsys_2['virials']-dsys_1['virials'],
    and issue showed:
    E~N{GCXE1Z7G5D)CG TL2GS
    So I wanna ask how to change the values conveniently?
  2. Now I have much more output of SCF calculation with "abacus/scf" format, and I wanna use
    dsys = dpdata.LabeledSystem(dir,fmt="abacus/scf") to load and then transform them to deepmd format for training. But it seems that dpdata.LabeledSystem(dir,fmt="abacus/scf") do not support multi frames.
    How can I load them conveniently?