Levi Zhou
Levi Zhou
Another related issue: I have tried LabeledSystem.to_quip_gap_xyz(), which is showed with pressing the `tab` key after "LabeledSystem.", but sadly it cannot be used at all with the error message like...
> What do you mean by "high-throughput way"? The `Labeledsystem.to_ase_structures()` should return a list of ase Atoms objects. Thank you!
> > Labeledsystem.to_ase_structures() > > It's [`LabeledSystem.to_ase_structure()`](https://docs.deepmodeling.com/projects/dpdata/en/master/formats/ASEStructureFormat.html#convert-from-labeledsystem-to-this-format). > > I think the more important issue is that the documentation lacks maintenance and organization, so it is not easy to find...
> Beside `Labeledsystem.to_ase_structures()`, is there a way read from ase Atoms to `dpdata.LabeledSystems` ? `LS = dpdata.LabeledSystem().from_ase_structure(Atoms)` can work.
> > Labeledsystem.to_ase_structures() > > It's [`LabeledSystem.to_ase_structure()`](https://docs.deepmodeling.com/projects/dpdata/en/master/formats/ASEStructureFormat.html#convert-from-labeledsystem-to-this-format). > > I think the more important issue is that the documentation lacks maintenance and organization, so it is not easy to find...
1: [ RUN ] 204_NO_KP_NC 1: [----------] non-collinear Fe Anti-ferromagnetic and lcao basis calculation 1: [WARNING ] etotref cal=-6436.21478599 ref=-6436.21478589 deviation=0.00000010 > ### Describe the Testing Issue > > 99%...