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Update examples and interfaces directories#7238

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sunliang98 merged 29 commits intodeepmodeling:developfrom
mohanchen:20260414
Apr 14, 2026
Merged

Update examples and interfaces directories#7238
sunliang98 merged 29 commits intodeepmodeling:developfrom
mohanchen:20260414

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@mohanchen
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I engaged in several tasks related to the ABACUS project, focusing on organizing and improving documentation and input files:

  1. Input File Formatting : I standardized INPUT files across the examples directory by replacing tab characters with spaces and aligning parameter values for better readability. This included files in directories like 01_bravais_lattice, 06_smearing, and 07_charge_mixing.

  2. Documentation Creation : I created comprehensive README files for multiple example directories, including:

    • 05_soc: Explaining spin-orbit coupling calculations with SCF and NSCF steps
    • 20_hybrid: Detailing hybrid functional calculations
    • 21_deepks: Introducing deep learning-based density functional theory
    • 22_rt-tddft: Describing real-time time-dependent DFT
    • 23_sdft: Explaining stochastic DFT
    • 24_lr-tddft: Covering linear response time-dependent DFT
    • 25_vdw: Detailing van der Waals correction methods
    • 26_berryphase: Explaining Berry phase calculations for polarization
    • 27_imp_sol: Describing implicit solvation models
    • 28_efield: Covering external electric field calculations
    • 29_dipole_corr, 30_elec_pot, 31_comp_charge, 32_bsse, 33_pexsi, 34_gpu: Documenting specialized calculation types
  3. Interface Documentation : I enhanced documentation for ABACUS interfaces:

    • HefeiNAMD_interface: Split documentation into general Hefei-NAMD information (in parent directory) and example-specific details
    • Phonopy_interface: Created comprehensive documentation for phonon calculations
    • Wannier90_interface: Detailed the interface for generating maximally localized Wannier functions
    • ShengBTE_interface: Documented the interface for lattice thermal conductivity calculations
    • DPGEN_interface: Explained the interface for generating deep learning potentials
  4. File Management : I removed ntype parameters from INPUT files across the examples directory and restored the deleted dflow_run.py script using Git version control.

  5. Quality Control : I checked all README files to ensure they didn't contain specific words and made necessary adjustments for consistency.
    These efforts aimed to improve the usability, organization, and documentation of the ABACUS project's examples and interfaces, making it easier for users to understand and utilize the codebase's capabilities.

@mohanchen mohanchen requested a review from sunliang98 April 14, 2026 04:05
@mohanchen mohanchen added Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0 Interfaces Interfaces with other packages Unit Tests/Integreate Tests Issues/PR related to unit tests and integrate tests labels Apr 14, 2026
@sunliang98 sunliang98 merged commit a8b6db9 into deepmodeling:develop Apr 14, 2026
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Interfaces Interfaces with other packages Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0 Unit Tests/Integreate Tests Issues/PR related to unit tests and integrate tests

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