Welcome to dpdata’s documentation!#
dpdata is a Python package for manipulating atomistic data of software in computational science.
Contents:
- Installation
- Systems
- Try dpdata online
- Command line interface
- Supported Formats
- ase/structure format
- ase/traj format
- abacus/lcao/md format
- abacus/pw/md format
- abacus/md format
- abacus/lcao/relax format
- abacus/pw/relax format
- abacus/relax format
- abacus/lcao/scf format
- abacus/pw/scf format
- abacus/scf format
- stru format
- abacus/stru format
- amber/md format
- cp2k/aimd_output format
- cp2k/output format
- dftbplus format
- deepmd/comp format
- deepmd/npy format
- deepmd/hdf5 format
- deepmd/npy/mixed format
- deepmd/raw format
- deepmd format
- fhi_aims/output format
- fhi_aims/md format
- fhi_aims/scf format
- gaussian/gjf format
- gaussian/log format
- gaussian/md format
- gromacs/gro format
- gro format
- lammps/dump format
- dump format
- lammps/lmp format
- lmp format
- list format
- mol_file format
- mol format
- n2p2 format
- openmx/md format
- orca/spout format
- psi4/inp format
- psi4/out format
- pwmat/final.config format
- pwmat/atom.config format
- final.config format
- atom.config format
- pwmat/output format
- pwmat/mlmd format
- pwmat/movement format
- mlmd format
- movement format
- 3dmol format
- pymatgen/computedstructureentry format
- pymatgen/molecule format
- pymatgen/structure format
- qe/pw/scf format
- qe/cp/traj format
- quip/gap/xyz_file format
- quip/gap/xyz format
- sqm/in format
- sqm/out format
- sdf_file format
- sdf format
- siesta/aimd_output format
- siesta/output format
- vasp/outcar format
- outcar format
- vasp/contcar format
- vasp/poscar format
- contcar format
- poscar format
- vasp/string format
- vasp/xml format
- xml format
- xyz format
- Supported Drivers
- Supported Minimizers
- Plugins
- API documentation
- Authors