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dpdata 1.1.1.dev1+g520a909a4.d20260912 documentation

Contents

Installation
Systems
Try dpdata online
Command line interface
Supported Formats
Supported Drivers
Supported Minimizers
Plugins
API documentation
- dpdata package
  - dpdata.formats package
    dpdata.formats.abacus package
    dpdata.formats.amber package
    dpdata.formats.cp2k package
    dpdata.formats.deepmd package
    dpdata.formats.dftbplus package
    dpdata.formats.fhi_aims package
    dpdata.formats.gaussian package
    dpdata.formats.gromacs package
    dpdata.formats.lammps package
    dpdata.formats.openmx package
    dpdata.formats.orca package
    dpdata.formats.psi4 package
    dpdata.formats.pwmat package
    dpdata.formats.pymatgen package
    dpdata.formats.qe package
    dpdata.formats.rdkit package
    dpdata.formats.siesta package
    dpdata.formats.vasp package
    dpdata.formats.xyz package
  - dpdata.plugins package
Authors

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By Han Wang

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