File Format Conversion

AtomicAI provides command-line tools to convert between common atomic structure file formats. All tools read from sys.argv and write output to the current directory.

VASP conversions

Command	Description
`vasp2xyz POSCAR`	Convert VASP POSCAR/CONTCAR to XYZ
`vasp2cif POSCAR`	Convert VASP to CIF
`vasp2cq POSCAR`	Convert VASP to Conquest format
`vasp2lmp_data POSCAR`	Convert VASP to LAMMPS data file
`vasp2vasp POSCAR`	Re-write VASP file (useful for sorting/reformatting)
`xyz2vasp structure.xyz`	Convert XYZ to VASP POSCAR
`lmp2vasp dump.lammps`	Convert LAMMPS trajectory dump to VASP

Conquest conversions

Command	Description
`cq2vasp file.cq`	Convert Conquest to VASP
`cq2cif file.cq`	Convert Conquest to CIF
`cif2cq file.cif`	Convert CIF to Conquest

Trajectory conversions

Command	Description
`ase_traj2xyz_traj traj.traj`	Convert ASE binary trajectory to XYZ trajectory
`wrap2unwrap POSCAR`	Convert wrapped (periodic) coordinates to unwrapped

Examples

# Convert a POSCAR to XYZ for visualization
vasp2xyz POSCAR

# Convert a CIF from a database to VASP for DFT input
# (not directly available — use cif2cq then cq2vasp, or ase directly)

# Convert LAMMPS dump to VASP for post-processing
lmp2vasp dump.lammps