Issues

• CP2K 2025 [bar] stress is silently omitted from dpdata virials

  robinzyb/cp2kdata#99 · Filter by author SchrodingersCattt opened on Sep 1, 2026

• The unit convert for calculating the virial from the strss

  robinzyb/cp2kdata#98 · Filter by author LWfool opened on Apr 13, 2026

• Extremely slow parsing for large AIMD runs

  robinzyb/cp2kdata#97 · Filter by author DmitryZakiryanov opened on Apr 5, 2026
  2

• The cp2k-2025.1 version cannot extract energy and force.

  robinzyb/cp2kdata#93 · Filter by author JQ-JQQ opened on Jan 7, 2026
  2

• Dpgen+Cp2Kdata error

  robinzyb/cp2kdata#91 · Filter by author diaojiaz opened on Nov 29, 2025

• Tha stress data script

  robinzyb/cp2kdata#89 · Filter by author Wangmumu0403 opened on Jul 4, 2025
  1

• A bug when output file is missing in parsing md type simulation

  Bug-Fix
  robinzyb/cp2kdata#87 · Filter by author robinzyb opened on Dec 21, 2024

• Handle single MD trajectory from multiple job submission

  Enhancement
  robinzyb/cp2kdata#75 · Filter by author robinzyb opened on Sep 14, 2024
  1

  

• Cell Matrices alignment when converting cell lengths and angles to cell matrices

  bug
  robinzyb/cp2kdata#34 · Filter by author robinzyb opened on Dec 26, 2023