dpdata-cli — independently scanned and version-tracked by SaferSkills.
SaferSkills independently audited dpdata-cli (Agent Skill) and scored it 100/100 (green). The audit ran 55 deterministic rules across Security, Supply Chain, Maintenance, Transparency, and Community; it found 0 high-severity and 0 lower-severity findings. The full rule-by-rule trace and per-finding evidence are below. Free, methodology-open.
Findings & checks · 0 flagged
Every scanned point with the score it earned and what moved between them.
First recorded scan — no prior version to compare against.
The primary manifest — the file an agent reads to learn what this artifact does.
dpdata is a tool for manipulating multiple atomic simulation data formats. This skill enables format conversion between various DFT/MD software outputs via command line.
Run dpdata via uvx:
uvx dpdata <from_file> [options]dpdata: Manipulating multiple atomic simulation data formats
usage: dpdata [-h] [--to_file TO_FILE] [--from_format FROM_FORMAT]
[--to_format TO_FORMAT] [--no-labeled] [--multi]
[--type-map TYPE_MAP [TYPE_MAP ...]] [--version]
from_file| Argument | Description |
|---|---|
from_file | Read data from a file (positional) |
--to_file, -O | Dump data to a file |
--from_format, -i | Format of from_file (default: "auto") |
--to_format, -o | Format of to_file |
--no-labeled, -n | Labels aren't provided (default: False) |
--multi, -m | System contains multiple directories (default: False) |
--type-map, -t | Type map for atom types |
--version | Show dpdata version and exit |
uvx dpdata OUTCAR -i vasp/outcar -O deepmd_data -o deepmd/rawuvx dpdata dump.lammps -i lammps/dump -O POSCAR -o vasp/poscaruvx dpdata OUTCAR -i vasp/outcar -O deepmd_data -o deepmd/raw -t C H O Nuvx dpdata data_dir -i vasp/outcar -O output_dir -o deepmd/comp --multiuvx dpdata OUTCAR -i vasp/outcar -O deepmd_npy -o deepmd/npyuvx dpdata OUTCAR -i vasp/outcar -O data.h5 -o deepmd/hdf5Formats may be updated. For the complete and latest list, see:
| Format Name | Description |
|---|---|
deepmd/raw | DeePMD-kit raw text format |
deepmd/comp / deepmd/npy | DeePMD-kit compressed numpy format |
deepmd/npy/mixed | DeePMD-kit mixed type format |
deepmd/hdf5 | DeePMD-kit HDF5 format |
| Format Name | Description |
|---|---|
vasp/poscar / vasp/contcar / poscar / contcar | VASP structure files |
vasp/outcar / outcar | VASP OUTCAR output |
vasp/xml / xml | VASP XML output |
vasp/string | VASP string format |
| Format Name | Description |
|---|---|
lammps/lmp / lmp | LAMMPS data file |
lammps/dump / dump | LAMMPS dump file |
| Format Name | Description |
|---|---|
stru / abacus/stru | ABACUS structure file |
abacus/lcao/scf / abacus/pw/scf / abacus/scf | ABACUS SCF output |
abacus/lcao/md / abacus/pw/md / abacus/md | ABACUS MD output |
abacus/lcao/relax / abacus/pw/relax / abacus/relax | ABACUS relax output |
| Format Name | Description |
|---|---|
qe/cp/traj | QE CP trajectory |
qe/pw/scf | QE PWscf output |
| Format Name | Description |
|---|---|
cp2k/output | CP2K output |
cp2k/aimd_output | CP2K AIMD output |
| Format Name | Description |
|---|---|
gaussian/log | Gaussian log file |
gaussian/fchk | Gaussian formatted checkpoint |
gaussian/md | Gaussian MD output |
gaussian/gjf | Gaussian input file |
| Format Name | Description |
|---|---|
xyz | XYZ format |
mace/xyz / nequip/xyz / gpumd/xyz / extxyz / quip/gap/xyz | Extended XYZ variants |
ase/structure | ASE structure format |
ase/traj | ASE trajectory |
pymatgen/structure | pymatgen structure |
pymatgen/molecule | pymatgen molecule |
gromacs/gro / gro | GROMACS gro file |
siesta/output | SIESTA output |
siesta/aimd_output | SIESTA AIMD output |
pwmat/output / pwmat/mlmd / pwmat/movement | PWmat output |
pwmat/final.config / pwmat/atom.config | PWmat config |
orca/spout | ORCA output |
psi4/out | PSI4 output |
dftbplus | DFTB+ output |
fhi_aims/output / fhi_aims/md | FHI-aims output |
amber/md | AMBER MD |
n2p2 | n2p2 format |
mol_file / mol | MOL file |
sdf_file / sdf | SDF file |
openmx/md | OpenMX MD |
sqm/out | SQM output |
sqm/in | SQM input |
list | List format |
3dmol | 3Dmol visualization |
-i auto (default) to let dpdata detect format automatically-t to specify atom type order for deepmd formats--multi for directories containing multiple systemsdeepmd/npy or deepmd/hdf5 for smaller file sizes~30 seconds. Free. No account. Every finding cites a rule and a line of evidence.