mmml npz2traj¶
NPZ → ASE trajectory (E/F/dipole/charges).
Usage¶
mmml npz2traj --help
Options¶
usage: mmml npz2traj [-h] -o OUTPUT [--max-structures MAX_STRUCTURES]
[--stride STRIDE] [--start START] [--ase-units] [--quiet]
input
Convert MMML NPZ datasets to ASE trajectories with energy, forces, dipole,
charges, and extra fields attached for GUI inspection.
positional arguments:
input Input NPZ file
Input & configuration:
--max-structures MAX_STRUCTURES
Maximum number of structures to convert
Scientific model:
--ase-units Convert E/F/D from NPZ schema units to ASE calculator
units (eV, eV/Å, e·Å). Without this flag, values stay in
NPZ units and unit labels are stored in atoms.info.
Output & artifacts:
-o, --output OUTPUT Output trajectory (.traj, .extxyz, .xyz, …)
Diagnostics & safety:
-h, --help show this help message and exit
--quiet Suppress progress output
Other options:
--stride STRIDE Use every Nth structure (default: 1)
--start START First structure index (default: 0)
Examples: mmml npz2traj data.npz -o trajectory.traj mmml npz2traj data.npz -o
subset.traj --max-structures 100 --stride 10 mmml npz2traj data.npz -o
frames.extxyz mmml npz2traj data.npz -o ase.traj --ase-units Schema keys: R/Z
required; E, F, D/Dxyz, N, mono, cell optional. Default units follow NPZ schema
(E Hartree, F Hartree/Bohr, D Debye). Use --ase-units to convert calculator +
info energy/forces/dipole to ASE conventions (eV, eV/Å, e·Å).