Supported Formats

dpdata supports the following formats:

Supported Formats

Format

Alias

Supported Conversions

psi4/out format

psi4/out

LabeledSystem()

psi4/inp format

psi4/inp

System.to() LabeledSystem.to()

cp2k/aimd_output format

cp2k/aimd_output

LabeledSystem()

cp2k/output format

cp2k/output

LabeledSystem()

orca/spout format

orca/spout

LabeledSystem()

stru format

stru abacus/stru

System() System.to() LabeledSystem.to()

abacus/lcao/scf format

abacus/lcao/scf abacus/pw/scf abacus/scf

LabeledSystem()

abacus/lcao/md format

abacus/lcao/md abacus/pw/md abacus/md

LabeledSystem()

abacus/lcao/relax format

abacus/lcao/relax abacus/pw/relax abacus/relax

LabeledSystem()

vasp/contcar format

vasp/contcar vasp/poscar contcar poscar

System() System.to() LabeledSystem.to()

vasp/string format

vasp/string

System.to() LabeledSystem.to()

vasp/outcar format

vasp/outcar outcar

LabeledSystem()

vasp/xml format

vasp/xml xml

LabeledSystem()

deepmd/raw format

deepmd/raw deepmd

System() System.to() LabeledSystem.to() LabeledSystem() MultiSystems.load_systems_from_file() MultiSystems.to()

deepmd/comp format

deepmd/comp deepmd/npy

System() System.to() LabeledSystem.to() LabeledSystem() MultiSystems.load_systems_from_file() MultiSystems.to()

deepmd/npy/mixed format

deepmd/npy/mixed

System.to() LabeledSystem.to() MultiSystems.load_systems_from_file() MultiSystems.to()

deepmd/hdf5 format

deepmd/hdf5

System() System.to() LabeledSystem.to() LabeledSystem() MultiSystems.load_systems_from_file() MultiSystems.to()

siesta/output format

siesta/output

System() LabeledSystem()

siesta/aimd_output format

siesta/aimd_output

System() LabeledSystem()

pymatgen/structure format

pymatgen/structure

System.to() LabeledSystem.to()

pymatgen/molecule format

pymatgen/molecule

System() System.to() LabeledSystem.to()

pymatgen/computedstructureentry format

pymatgen/computedstructureentry

LabeledSystem.to()

list format

list

System.to() LabeledSystem.to()

mol_file format

mol_file mol

BondOrderSystem() BondOrderSystem.to()

sdf_file format

sdf_file sdf

BondOrderSystem() BondOrderSystem.to()

lammps/lmp format

lammps/lmp lmp

System() System.to() LabeledSystem.to()

lammps/dump format

lammps/dump dump

System()

pwmat/output format

pwmat/output pwmat/mlmd pwmat/movement mlmd movement

LabeledSystem()

pwmat/final.config format

pwmat/final.config pwmat/atom.config final.config atom.config

System() System.to() LabeledSystem.to()

ase/structure format

ase/structure

System() System.to() LabeledSystem.to() LabeledSystem() MultiSystems.load_systems_from_file()

ase/traj format

ase/traj

System() LabeledSystem()

gaussian/log format

gaussian/log

LabeledSystem()

gaussian/md format

gaussian/md

LabeledSystem()

gaussian/gjf format

gaussian/gjf

System() System.to() LabeledSystem.to()

fhi_aims/output format

fhi_aims/output fhi_aims/md

LabeledSystem()

fhi_aims/scf format

fhi_aims/scf

LabeledSystem()

qe/cp/traj format

qe/cp/traj

System() LabeledSystem()

qe/pw/scf format

qe/pw/scf

LabeledSystem()

3dmol format

3dmol

System.to() LabeledSystem.to()

xyz format

xyz

System() System.to() LabeledSystem.to()

quip/gap/xyz_file format

quip/gap/xyz_file quip/gap/xyz

LabeledSystem() MultiSystems.load_systems_from_file()

gromacs/gro format

gromacs/gro gro

System() System.to() LabeledSystem.to()

dftbplus format

dftbplus

LabeledSystem()

amber/md format

amber/md

System() LabeledSystem()

sqm/out format

sqm/out

System() LabeledSystem()

sqm/in format

sqm/in

System.to() LabeledSystem.to()

openmx/md format

openmx/md

System() LabeledSystem()