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dpdata 0.0.0-rc documentation
Contents:
Installation
Systems
System
and
LabeledSystem
MultiSystems
BondOrderSystem
Mixed Type Format
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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/log format
gaussian/md format
gromacs/gro format
lammps/dump format
lammps/lmp 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
quip/gap/xyz_file 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.abacus package
dpdata.amber package
dpdata.cp2k package
dpdata.deepmd package
dpdata.dftbplus package
dpdata.fhi_aims package
dpdata.gaussian package
dpdata.gromacs package
dpdata.lammps package
dpdata.openmx package
dpdata.orca package
dpdata.plugins package
dpdata.psi4 package
dpdata.pwmat package
dpdata.pymatgen package
dpdata.qe package
dpdata.rdkit package
dpdata.siesta package
dpdata.vasp package
dpdata.xyz package
Authors
.rst
.pdf
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