deepmodeling/dpdata

dpdata-cli

Convert and manipulate atomic simulation data formats using dpdata CLI. Use when converting between DFT/MD output formats or preparing DeePMD-kit training data. Supports 50+ formats including deepmd, xyz or extxyz, ABACUS, VASP, LAMMPS, CP2K, etc.

Langue du texte source : anglais

dpdata-plugin

Create and install dpdata plugins (especially custom Format readers/writers) using Format.register(...) and pyproject.toml entry_points under 'dpdata.plugins'. Use when extending dpdata with new formats or distributing plugins as separate Python packages.

Langue du texte source : anglais

dpdata-driver

Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). Use when working with dpdata Python API (not CLI) and you need driver-based…

Langue du texte source : anglais

dpdata-minimizer

Minimize geometries with dpdata minimizer plugins via System.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm). Use when doing geometry optimization/minimization through…

Langue du texte source : anglais