dpdata

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This PR implements efficient trajectory frame reading for LAMMPS dump files, allowing users to read only specific frames instead of loading entire trajectories. This addresses the performance issue where workflows...

Copilot

### Summary "When using VASP's machine learning (ML) features, the OUTCAR file generated with ML_ISTART = 2 cannot be fully read by dpdata; it only reads a single frame." The...

xwxwshi

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

3

### 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...

bihaodong