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Update docs related to inputs, scf_thr and ase-abacus #5922

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Merged
merged 11 commits into from
Feb 24, 2025
Merged

Update docs related to inputs, scf_thr and ase-abacus #5922

merged 11 commits into from
Feb 24, 2025

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@QuantumMisaka
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@QuantumMisaka QuantumMisaka commented Feb 23, 2025

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 #5920

Also update the input-main.md, paticularly update the description of the unit in scf_thr

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 ...

WHUweiqingzhou
WHUweiqingzhou approved these changes Feb 24, 2025
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LGTM.

kirk0830
kirk0830 requested changes Feb 24, 2025
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@mohanchen mohanchen added Input&Output Suitable for coders without knowing too many DFT details Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Refactor Refactor ABACUS codes labels Feb 24, 2025
@mohanchen mohanchen merged commit e6245a6 into deepmodeling:develop Feb 24, 2025
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@QuantumMisaka QuantumMisaka deleted the docs-scfthr-ase branch March 18, 2025 13:05
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@QuantumMisaka @Fisherd99
Update docs related to inputs, scf_thr and ase-abacus (deepmodeling#5922
79e6bc4 
)

* update brief intro for INPUT

* update bohr raduis in input.md

* scf_thr recommendation

* add dots

* add suffix meaning

* update ase.md

* update description of scf_thr_type

* update Unit in scf_thr

* update suggestions

* update "see documents for detail"

* update input.md
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@mohanchen mohanchen mohanchen approved these changes

@WHUweiqingzhou WHUweiqingzhou WHUweiqingzhou approved these changes

@kirk0830 kirk0830 kirk0830 approved these changes

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Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes

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ASE-ABACUS document is out of date

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@QuantumMisaka @mohanchen @WHUweiqingzhou @kirk0830