Issues

• 在进行Loss Analysis的时候总是卡在第一个数据

  deepmodeling/DeePTB#368 · Filter by author jiangshunbo opened on Aug 20, 2026
  1

• [Code scan] Julia Pardiso backend crashes for orthogonal exports without overlap file

  deepmodeling/DeePTB#364 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] op2c overlap tensors stay on CPU after CUDA overlap generation

  deepmodeling/DeePTB#363 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Pardiso HDF5 export fails for CUDA tensors

  deepmodeling/DeePTB#362 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Wannier90 export fails when model/device is CUDA

  deepmodeling/DeePTB#361 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Make Docker builds use the checked-out source instead of cloning mutable upstream

  deepmodeling/DeePTB#360 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Replace shell-based dataset split copies with shutil calls

  deepmodeling/DeePTB#359 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix dptb test argument mismatch that raises before testing starts

  deepmodeling/DeePTB#358 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix diff_on eigenvalue loss indexing for 2D band tensors

  deepmodeling/DeePTB#357 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Initialize EigLoss windowed loss when no bands fall inside the energy window

  deepmodeling/DeePTB#356 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix none embedding constructor and node output property

  deepmodeling/DeePTB#355 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Dict cutoff validation compares whole dataset dicts to scalar model cutoffs

  deepmodeling/DeePTB#354 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] LMDBDataset loses the source LMDB path when multiple roots match

  deepmodeling/DeePTB#353 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] HDF5Dataset checks one Hamiltonian filename but opens another

  deepmodeling/DeePTB#352 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] ABACUS HDF5 reader never loads k-points/eigenvalues due to misspelled key

  deepmodeling/DeePTB#351 · Filter by author njzjz opened on Jun 30, 2026

• Request for tutorial: Interfacing DeePTB with TBoptc for finite-temperature optical spectra

  Refactor
  deepmodeling/DeePTB#336 · Filter by author Rizwan130 opened on Jun 1, 2026

• Unable to export trained model to Hamiltonian for use with other code (write_sk empty, export to PythTB hangs)

  deepmodeling/DeePTB#335 · Filter by author KarelCuypersUA opened on May 27, 2026

• Refactor generalized eigensolvers to avoid explicit Cholesky inverse

  deepmodeling/DeePTB#331 · Filter by author QG-phy opened on May 7, 2026

• Recommended HPC templates and best practices for faster DeePTB training and large-scale prediction

  deepmodeling/DeePTB#327 · Filter by author Ssingsen opened on May 3, 2026

• Some questions about using DeePTB-E3 in liquid system

  deepmodeling/DeePTB#321 · Filter by author hwf2002 opened on Mar 15, 2026
  1

• Problem in parsing data with dftio-tool for spin-orbit calculations

  deepmodeling/DeePTB#290 · Filter by author Rizwan130 opened on Dec 8, 2025
  2

  

• Clarification on HSE band structure workflow and training data in DeepTB

  deepmodeling/DeePTB#280 · Filter by author Rizwan130 opened on Oct 17, 2025
  1

  

• Bug about plotting the band in DeePTB-e3

  deepmodeling/DeePTB#279 · Filter by author hwf2002 opened on Oct 9, 2025
  6

  

• Bug: torch eig_solver fail in some systems

  Bug Report
  deepmodeling/DeePTB#275 · Filter by author AsymmetryChou opened on Sep 19, 2025
  1

  

• Remove two-center encoding dependency of Overlap fitting

  Refactor
  deepmodeling/DeePTB#263 · Filter by author floatingCatty opened on Jul 4, 2025