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dpdata 0.0.0-rc documentation

Contents:

  • Installation
  • Systems
    • System and LabeledSystem
    • MultiSystems
    • BondOrderSystem
    • Mixed Type Format
  • Try dpdata online
  • Command line interface
  • Supported Formats
    • ase/structure format
    • ase/traj format
    • abacus/lcao/md format
    • abacus/lcao/relax format
    • abacus/lcao/scf format
    • stru format
    • amber/md format
    • cp2k/aimd_output format
    • cp2k/output format
    • dftbplus format
    • deepmd/comp format
    • deepmd/hdf5 format
    • deepmd/npy/mixed format
    • deepmd/raw format
    • fhi_aims/output format
    • fhi_aims/scf format
    • gaussian/gjf format
    • gaussian/fchk format
    • gaussian/log format
    • gaussian/md format
    • gromacs/gro format
    • lammps/dump format
    • lammps/lmp format
    • lmdb format
    • list format
    • mol_file format
    • n2p2 format
    • openmx/md format
    • orca/spout format
    • psi4/inp format
    • psi4/out format
    • pwmat/final.config format
    • pwmat/output format
    • 3dmol format
    • pymatgen/computedstructureentry format
    • pymatgen/molecule format
    • pymatgen/structure format
    • qe/pw/scf format
    • qe/cp/traj format
    • mace/xyz format
    • sqm/in format
    • sqm/out format
    • sdf_file format
    • siesta/aimd_output format
    • siesta/output format
    • vasp/outcar format
    • vasp/contcar format
    • vasp/string format
    • vasp/xml format
    • xyz format
  • 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.lmdb 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
  • .rst

Systems

Systems#

Contents:

  • System and LabeledSystem
    • Load data
    • Access data
    • Dump data
    • replicate
    • perturb
    • replace
  • MultiSystems
  • BondOrderSystem
    • Bond Order Assignment
    • Formal Charge Assignment
  • Mixed Type Format

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Installation

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System and LabeledSystem

By Han Wang

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