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SkillsMP hat 4 Skills aus deepmodeling/dpdata gesammelt. Öffne einen Skill, um Quelle und Details zu prüfen.
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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.
Quellsprache: Englisch
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.
Quellsprache: Englisch
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…
Quellsprache: Englisch
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…
Quellsprache: Englisch