-
Notifications
You must be signed in to change notification settings - Fork 24
Open
Labels
bugSomething isn't workingSomething isn't workingenhancementNew feature or requestNew feature or request
Description
Currently, the class YamboHFDB to read the database ndb.HF_and_locXC is broken and does nothing, making it impossible to analyse Hartree-Fock calculations with yambopy.
I think it should be upgraded in order to make it compatible with the YamboQPDB plots, for example:
- Instance
YamboQPDBgiving the path tondb.HF_and_locXCas input, instead ofndb.QP. - The class internally calls
YamboHFDBwhose only function is to read the database, since it has an alternative structure. - Convert the output of
YamboHFDBto the structures ofYamboQPDB, so that the rest of the methods can be used normally.
Metadata
Metadata
Assignees
Labels
bugSomething isn't workingSomething isn't workingenhancementNew feature or requestNew feature or request