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
andvibes 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