dpdata

A Python library for manipulating data formats of DeePMD-kit, VASP, QE, PWmat, LAMMPS, ABACUS, and other computational chemistry/DFT codes. It provides a unified interface to read, write, convert, and process atomic simulation data including coordinates, forces, energies, and stress tensors. Current version: 1.0.1, with a stable API after the 1.0.0 release. Release cadence: approximately 1-2 months per minor/patch version.