Home
Blog
Tutorials
Docs
DeePMD-kit
DP-GEN
dpdata
DPDispatcher
ABACUS
DeepFlame
DPTI
Publications
GitHub
Home
Blog
Tutorials
Docs
Publications
GitHub
dpdata
latest
Contents:
Overview
Try dpdata online
Command line interface
Supported Formats
Supported Drivers
Supported Minimizers
API documentation
dpdata package
BondOrderSystem
LabeledSystem
MultiSystems
System
Subpackages
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
Submodules
dpdata.ase_calculator module
dpdata.bond_order_system module
dpdata.cli module
dpdata.data_type module
dpdata.driver module
dpdata.format module
dpdata.periodic_table module
dpdata.plugin module
dpdata.stat module
dpdata.system module
dpdata.unit module
dpdata.utils module
Authors
dpdata
API documentation
dpdata package
dpdata.gromacs package
Edit on GitHub
dpdata.gromacs package
Submodules
dpdata.gromacs.gro module
dpdata.gromacs.gro.
file_to_system_data
(
fname
,
format_atom_name
=
True
,
**
kwargs
)
[source]
dpdata.gromacs.gro.
from_system_data
(
system
,
f_idx
=
0
,
**
kwargs
)
[source]
Read the Docs
v: latest
Versions
master
latest
stable
Downloads
pdf
html
epub
On Read the Docs
Project Home
Builds