Supported Formats

dpdata supports the following formats:

Supported Formats

Class

Alias

Supported Functions

ListFormat

list

System.to() LabeledSystem.to()

DeePMDRawFormat

deepmd/raw deepmd

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

DeePMDCompFormat

deepmd/comp deepmd/npy

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

DeePMDHDF5Format

deepmd/hdf5

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

GaussianLogFormat

gaussian/log

LabeledSystem()

GaussianMDFormat

gaussian/md

LabeledSystem()

GromacsGroFormat

gromacs/gro gro

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

VASPPoscarFormat

vasp/contcar vasp/poscar contcar poscar

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

VASPStringFormat

vasp/string

System.to() LabeledSystem.to()

VASPOutcarFormat

vasp/outcar outcar

LabeledSystem()

VASPXMLFormat

vasp/xml xml

LabeledSystem()

CP2KAIMDOutputFormat

cp2k/aimd_output

LabeledSystem()

CP2KOutputFormat

cp2k/output

LabeledSystem()

XYZFormat

xyz

System.to() LabeledSystem.to()

QuipGapXYZFormat

quip/gap/xyz_file quip/gap/xyz

LabeledSystem() MultiSystems.load_systems_from_file()

AbacusSCFFormat

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

LabeledSystem()

AbacusMDFormat

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

LabeledSystem()

SiestaOutputFormat

siesta/output

LabeledSystem() System()

SiestaAIMDOutputFormat

siesta/aimd_output

LabeledSystem() System()

MolFormat

mol_file mol

BondOrderSystem() BondOrderSystem.to()

SdfFormat

sdf_file sdf

BondOrderSystem() BondOrderSystem.to()

LAMMPSLmpFormat

lammps/lmp lmp

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

LAMMPSDumpFormat

lammps/dump dump

System()

AmberMDFormat

amber/md

LabeledSystem() System()

SQMOutFormat

sqm/out

LabeledSystem() System()

SQMINFormat

sqm/in

System.to() LabeledSystem.to()

PyMatgenStructureFormat

pymatgen/structure

System.to() LabeledSystem.to()

PyMatgenMoleculeFormat

pymatgen/molecule

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

PyMatgenCSEFormat

pymatgen/computedstructureentry

LabeledSystem.to()

PwmatOutputFormat

pwmat/output pwmat/mlmd pwmat/movement mlmd movement

LabeledSystem()

PwmatAtomconfigFormat

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

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

QECPTrajFormat

qe/cp/traj

LabeledSystem() System()

QECPPWSCFFormat

qe/pw/scf

LabeledSystem()

FhiMDFormat

fhi_aims/output fhi_aims/md

LabeledSystem()

FhiSCFFormat

fhi_aims/scf

LabeledSystem()

ASEStructureFormat

ase/structure

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