dpdata.LabeledSystem('OUTCAR').to('deepmd/raw','dpmd_raw') Frame selection can be implemented by dpdata.LabeledSystem('OUTCAR').sub_system([0,-1]).to('deepmd/raw','dpmd_raw') by which only the first and last frames are dumped todpmd_raw. ...
dpdata.LabeledSystem('OUTCAR').sub_system([0,-1]).to('deepmd/raw','dpmd_raw') by which only the first and last frames are dumped todpmd_raw. dpdata will create a super cell of the current atom configuration. dpdata.System('./POSCAR').replicate((1,2,3,) ) ...