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feat: update interfaces with ATAT#7534

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mohanchen merged 6 commits into
deepmodeling:developfrom
Zanthoxylum:atat-interface
Jul 2, 2026
Merged

feat: update interfaces with ATAT#7534
mohanchen merged 6 commits into
deepmodeling:developfrom
Zanthoxylum:atat-interface

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Reminder

  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #...

Unit Tests and/or Case Tests for my changes

  • A unit test is added for each new feature or bug fix.

What's changed?

  • Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...

Any changes of core modules? (ignore if not applicable)

  • Example: I have added a new virtual function in the esolver base class in order to ...

@QuantumMisaka QuantumMisaka added the Interfaces Interfaces with other packages label Jun 29, 2026
Comment thread interfaces/ATAT_interface/examples/CaO-MgO_maps/0/INPUT Outdated
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Jun 30, 2026
Comment thread tests/PP_ORB/Ca_gga_10au_100Ry_4s2p1d.orb
Comment thread interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out Outdated

@mohanchen mohanchen left a comment

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LGTM, thanks for your contribution.

@mohanchen mohanchen merged commit eff0934 into deepmodeling:develop Jul 2, 2026
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3 participants