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Command Line Interface (CLI)#

FHI-vibes comes with a command line interface (CLI) for

  • creating input files (vibes template),
  • informing about input and output files (vibes info),
  • running calculations (vibes run and vibes submit),
  • processing calculations (vibes output), and
  • performing several other tasks like converting output files (vibes utils).

Practical examples for working with the CLI are found in the tutorials. Each of the the sub-commands has its own --help for additional information.

vibes template#

Create template files

$ vibes template --help

Usage: vibes template [OPTIONS] COMMAND [ARGS]...

  provide template input files for tasks and workflows

Options:
  -h, --help         Show this message and exit.

Commands:
  calculator     Calculator templates: aims, lj
  configuration  Configuration templates: .vibesrc, .fireworksrc
  md             provide template input for MD simulation (default: NVE)
  phonopy        provide template input for phonopy workflow.
  relaxation     provide template input for relaxation workflow.
  slurm          provide template slurm settings

The templates are printed to screen and can be piped to a file with | tee, > or >>.

vibes info#

$ vibes info --help

Usage: vibes info [OPTIONS] COMMAND [ARGS]...

  inform about content of a file

Options:
  -h, --help  Show this message and exit.

Commands:
  anharmonicity   Compute sigmaA for trajectory dataset in FILE
  csv             show contents of csv FILE
  geometry        inform about a structure in a geometry input file
  md              inform about MD simulation in FILE
  netcdf          show contents of netCDF FILE
  phonopy         inform about a phonopy calculation based on the input FILE
  relaxation      summarize geometry optimization in FILE
  settings        write the settings in FILE *including* the configuration
  trajectory      print metadata from trajectory in FILE

vibes run#

vibes run --help

Usage: vibes run [OPTIONS] COMMAND [ARGS]...

  run a vibes workflow

Options:
  -h, --help  Show this message and exit.

Commands:
  md           run an MD simulation from FILE (default: md.in)
  phonopy      run a phonopy calculation from FILE (default: phonopy.in)
  relaxation   run an relaxation from FILE (default: relaxation.in)
  singlepoint  run singlepoint calculations from FILE (default: aims.in)

vibes submit#

$ vibes submit --help

Usage: vibes submit [OPTIONS] COMMAND [ARGS]...

  submit a vibes workflow to slurm

Options:
  --dry
  -h, --help  Show this message and exit.

Commands:
  md           submit MD simulation from FILE (default: md.in)
  phonopy      submit a phonopy calculation from FILE (default: phonopy.in)
  relaxation   submit relaxation from FILE (default: relaxation.in)
  singlepoint  submit singlepoint calculations from FILE (default: aims.in)

vibes output#

$ vibes output --help

Usage: vibes output [OPTIONS] COMMAND [ARGS]...

  produce output of vibes workfow

Options:
  -h, --help  Show this message and exit.

Commands:
  phonopy          perform phonopy postprocess for trajectory in FILE
  trajectory (md)  write trajectory data in FILE to xarray.Dataset

vibes utils#

$ vibes utils --help

Usage: vibes utils [OPTIONS] COMMAND [ARGS]...

  tools and utilities

Options:
  -h, --help  Show this message and exit.

Commands:
  backup                backup FOLDER to TARGET
  create-samples        create samples from geometry in FILENAME
  force-constants (fc)  utils for working with force constants
  geometry              utils for manipulating structures (wrap, refine, etc.)
  hash                  create sha hash for FILE
  make-supercell        create a supercell of desired shape or size
  trajectory            trajectory utils