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Question: remove the check on `dft_functional` attribute in pseudopotentials?

Open kirk0830 opened this issue 5 months ago • 2 comments

Background

For some pseudopotentials, the PBE functional will be written as "SLA-PW-PBX-PBC" instead of simply PBE. The pseudopotential converted from CP2K will have value "DFT" for this attribute.

Describe the solution you'd like

I doubt that the check on dft_functional attribute of pseudopotential is not necessary, user should take his/her own responsibility to use pseudopotentials.

Task list only for developers

  • [ ] Notice possible changes of behavior
  • [ ] Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

Notice Possible Changes of Behavior (Reminder only for developers)

No response

Notice any changes of core modules (Reminder only for developers)

No response

Notice Possible Changes of Core Modules (Reminder only for developers)

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

  • [ ] Review and understand the proposed feature and its importance.
  • [ ] Research on the existing solutions and relevant research articles/resources.
  • [ ] Discuss with the team to evaluate the feasibility of implementing the feature.
  • [ ] Create a design document outlining the proposed solution and implementation details.
  • [ ] Get feedback from the team on the design document.
  • [ ] Develop the feature following the agreed design.
  • [ ] Write unit tests and integration tests for the feature.
  • [ ] Update the documentation to include the new feature.
  • [ ] Perform code review and address any issues.
  • [ ] Merge the feature into the main branch.
  • [ ] Monitor for any issues or bugs reported by users after the feature is released.
  • [ ] Address any issues or bugs reported by users and continuously improve the feature.

kirk0830 avatar Aug 26 '24 07:08 kirk0830