Issues

• [BUG] DFTB+ reader silently drops periodic cell/PBC and stress

  bug
  deepmodeling/dpdata#1063 · Filter by author Tresormap opened on Oct 7, 2026

• [BUG] ABACUS SCF reader inverts coordinates for left-handed cells without transforming forces

  bug
  deepmodeling/dpdata#1061 · Filter by author swyang-lab opened on Sep 22, 2026

• [Feature Request] Reorganize agent skills around user workflows and data contracts

  deepmodeling/dpdata#1058 · Filter by author SchrodingersCattt opened on Sep 1, 2026

• [Code scan] Pyright configuration excludes most format and plugin modules

  enhancement
  deepmodeling/dpdata#1004 · Filter by author njzjz opened on Jun 30, 2026

• [feature request] dpdata Fails to Convert QE AIMD Output to npy Files

  feature requestqe
  deepmodeling/dpdata#901 · Filter by author zzzruru opened on Sep 22, 2025
  4

• [Feature Request] Add a controller to switch on/off registered post function rot_lower_triangular when load system from POSCAR

  enhancementvasp
  deepmodeling/dpdata#642 · Filter by author ZLI-afk opened on Apr 18, 2024

• Using the DP model to predict the energy of each frame structure in the LAMMPS trajectory

  enhancementlammps
  deepmodeling/dpdata#609 · Filter by author XuFanffei opened on Feb 22, 2024
  1

• Not all energy calculated in energy.raw during 02.fp step

  awaiting responsebugvasp
  deepmodeling/dpdata#566 · Filter by author anseongpark opened on May 22, 2023
  2

• ibrav > 1 not supported yet.

  feature requestqe
  deepmodeling/dpdata#408 · Filter by author francescomambretti opened on Jan 17, 2023
  3

• [Feature Request] Obtaining global and atomic dipole data from ab initio softwares

  enhancement
  deepmodeling/dpdata#555 · Filter by author shuaijiang-ustc opened on Sep 6, 2021
  6

• Converting gromacs data to raw files

  enhancement
  deepmodeling/dpdata#143 · Filter by author nisargjoshi10 opened on Apr 24, 2021
  1