Supported Formats

dpdata supports the following formats:

Supported Formats
Format	Alias	Supported Conversions
psi4/out format	`psi4/out`	LabeledSystem()
cp2k/aimd_output format	`cp2k/aimd_output`	LabeledSystem()
cp2k/output format	`cp2k/output`	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()
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()