Skip to content
New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

Provide support for PseudoDojo v0.5 (standard+stringent) #24

Closed
mbercx opened this issue Aug 23, 2023 · 0 comments · Fixed by #34
Closed

Provide support for PseudoDojo v0.5 (standard+stringent) #24

mbercx opened this issue Aug 23, 2023 · 0 comments · Fixed by #34

Comments

@mbercx
Copy link
Member

mbercx commented Aug 23, 2023

The get_pseudo_orbitals() method:

def get_pseudo_orbitals(pseudos: ty.Mapping[str, PseudoPotentialData]) -> dict:
"""Get the pseudo wavefunctions contained in the pseudopotential.
Currently only support the following pseudopotentials installed by `aiida-pseudo`:
1. SSSP/1.1/PBE/efficiency
2. SSSP/1.1/PBEsol/efficiency
"""

Currently only provides support for PseudoDojo v0.4 "standard" pseudopotentials. It would be useful to extend support to v0.5 as well, both the "standard" and "stringent" protocol.

# for free to join this conversation on GitHub. Already have an account? # to comment
Labels
None yet
Projects
None yet
1 participant