Mode One-in-all - Atomsk

Mode: One-in-all

atomsk --one-in-all <file> [<prefix>] <formats> [options]

atomsk -1IA <file> <formats> [options] [<prefix>]

In this mode, Atomsk will read one file containing several configurations (or snapshots), and output each configuration into a separate file.

The input formats supported in this mode are:

HISTORY files produced by DL_POLY (see DL_POLY specifications); the actual timestep from the HISTORY file is used to name output files.
Quantum Espresso PWscf output files (see specifications).
Animated XSF (see XSF specifications).
XYZ, either normal XYZ or extended XYZ (see XYZ specifications); the special XYZ format is not recognized.

Each snapshot can be output to one or several <formats>.

If you use this mode with one or several options, then these options will be applied to each snapshot.

atomsk --one-in-all myfile.xyz xsf
This will read myfile.xyz and output each snapshot to XSF format: myfile1.xsf, myfile2.xsf, etc.
atomsk -1IA scf.out -unit B A xsf
This will read the Quantum Espresso PWscf output file scf.out, convert the unit of cell vectors and atom coordinates from Bohrs to Angströms, and output each snapshot to the XSF format: scf1.xsf, scf2.xsf, etc.
atomsk -1IA HISTORY xsf cfg
This will read the DL_POLY file HISTORY, and output each snapshot to XSF and CFG formats: HISTORY1.xsf and HISTORY1.cfg, HISTORY2.xsf and HISTORY2.cfg, etc.
atomsk -1IA myfile.xsf new_ xsf cfg
This example uses a prefix ("new_"). It will read the "animated XSF" file myfile.xsf and output each snapshot to the XSF and CFG formats: new_1.xsf and new_1.cfg, new_2.xsf and new_2.cfg, etc..