Checkpointing now supported. The scf/checkpointfile key is now mandatory
The file "self_consistent_field.json" now contains all SCF information without ρ and ψ
The JLD2 file referenced by scf/checkpointfile contains all data of the JSON, plus additionally ρ, but not ψ. It is used automatically to restart a calculation if it is present.
If "save_ψ" is true, then this JLD2 file contains both ρ and ψ. It can be read using h5py from python.
@WuyihanVictor @azadoks
Main changes:
scf/checkpointfilekey is now mandatoryscf/checkpointfilecontains all data of the JSON, plus additionally ρ, but not ψ. It is used automatically to restart a calculation if it is present.h5pyfrom python.