Pack simulation

Short description

Small utility to pack a simulation to hdf5.

Command line options:

Optional switches:

• --stride value, -s value
  default value 1
  Pack every N configuration instead of all.

• --nrand value
  default value -1
  Pack N random configurations instead of all.

• --temperature value
  default value -1
  Override the simulation temperature.

• --variable_cell, -npt
  default value .false.
  Make sure to store variable cell information.

• --magnetic_moments, -mag
  default value .false.
  Make sure to store projected magnetic moments.

• --dielectric
  default value .false.
  Make sure to store dielectric constant and Born charges.

• --molecular_dynamics, -md
  default value .false.
  Make sure to specify that this is real molecular dynamics.

• --notidy
  default value .false.
  Per default the simulation is cleaned, drift removed and so on. This switch skips that.

• --help, -h
  Print this help message

• --version, -v
  Print version

Examples

pack_simulation

Long summary

This utility takes the plain-text input files and packs them to hdf5. The options allow you to pack a subset and specify what information to include. The resulting output file can take the place of the regular input files. This is by no means a necessary tool, the main utility is reduced file size and increased io speed.

Input files

• infile.ucposcar
• infile.ssposcar
• infile.positions
• infile.forces
• infile.stat
• infile.meta

Output files

outfile.sim.hdf5

This is merely an archive that contains all the information in the input files but packed to a single file. For the casual use it has little benefit except using considerably less space.