[BUG] dpdata's plugin cp2kdata cannot extract energy and force parameters from the output file of the cp2k.2025 version.

Open bihaodong opened this issue 5 months ago • 3 comments

Bug summary

The latest dpdata(v0.2.24) cannot extract energy and force parameters from the output file of the cp2k.2025 version. At least that was the result of my test. This will result in the bug described in the discussion.#849. The attachment contains a comparison of the input files and output files produced by the two versions.I noticed that the two versions of the output file have different formats in terms of force output. Specifically, in the 2023 version, the output format is: ‘’ ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7.997403996236343

ATOMIC FORCES in [a.u.]

Atom Kind Element X Y Z

  1      1      H          -0.03460068     0.03554272    -0.01773899
  2      1      H           0.03904714    -0.03964385     0.02127082
  3      1      H          -0.04194848     0.02403755    -0.02154366
  4      1      H           0.03536672    -0.03534915     0.02789448
  5      2      C           0.00209561     0.01541818    -0.00988134

SUM OF ATOMIC FORCES -0.00003969 0.00000544 0.00000131 0.00004008 ‘’ while in the 2025 version, the output format is: ‘’ ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -7.364190264587725

FORCES| Atomic forces [hartree/bohr] FORCES| Atom x y z |f| FORCES| 1 -5.73440344E-02 2.95274914E-02 -1.50988167E-02 6.62433792E-02 FORCES| 2 7.92269287E-02 3.84670665E-02 -3.41478833E-02 9.44600412E-02 FORCES| 3 -4.41017517E-02 1.52887654E-02 -2.66227560E-02 5.37352955E-02 FORCES| 4 3.53763927E-02 -3.39199521E-02 2.60650860E-02 5.55107288E-02 FORCES| 5 -1.31269967E-02 -4.93597053E-02 4.97524324E-02 7.13021955E-02 FORCES| Sum 3.05385533E-05 3.66583555E-06 -5.19376405E-05 FORCES| Total atomic force 6.03619092E-05