CLI reference#
sqsgen#
sqsgenerator - A CLI tool to find optimized SQS structures
sqsgen [OPTIONS] COMMAND [ARGS]...
Options
- --version#
Show the version and exit.
analyse#
Calculate SRO parameters of existing structures. Searches by default for a file named “sqs.result.yaml”.
sqsgen analyse [OPTIONS] [INPUT_FILES]...
Options
- -s, --settings <settings>#
- -r, --reader <reader>#
Backend for writing the structure files. Default is “None”
- Options:
ase | pymatgen
- -of, --output-format <output_format>#
Output format type
- Options:
yaml | json | pickle | native
Arguments
- INPUT_FILES#
Optional argument(s)
compute#
Compute quantities to determine how computationally demanding you input file is
sqsgen compute [OPTIONS] COMMAND [ARGS]...
estimated-time#
Estimate the runtime of your current settings
sqsgen compute estimated-time [OPTIONS] [FILENAME]
Options
- -v, --verbose#
Print very detailed infos
- -if, --input-format <input_format>#
The filetype of {filename}
- Options:
yaml | json | pickle
Arguments
- FILENAME#
Optional argument
rank#
Calculate a unique number identifying the structure in the input file
sqsgen compute rank [OPTIONS] [FILENAME]
Options
- -if, --input-format <input_format>#
The filetype of {filename}
- Options:
yaml | json | pickle
Arguments
- FILENAME#
Optional argument
shell-distances#
Calculate the default radii of the coordination shells
sqsgen compute shell-distances [OPTIONS] [FILENAME]
Options
- -if, --input-format <input_format>#
The filetype of {filename}
- Options:
yaml | json | pickle
Arguments
- FILENAME#
Optional argument
total-permutations#
The number of iterations carried out. Useful for for “systematic” mode
sqsgen compute total-permutations [OPTIONS] [FILENAME]
Options
- -if, --input-format <input_format>#
The filetype of {filename}
- Options:
yaml | json | pickle
Arguments
- FILENAME#
Optional argument
export#
Export sqsgenerator’s results into structure files
sqsgen export [OPTIONS] [FILENAME]
Options
- -f, --format <format>#
Output format for the structure file(s). The format must be supported by the specified backend
- -w, --writer <writer>#
Backend for writing the structure files. Default is “None”
- Options:
ase | pymatgen
- -c, --compress <compress>#
Gather the output structure files in an compressed archive
- Options:
zip | bz2 | gz | xz
- -o, --output <output_file>#
A file name prefix. The file extension is chosen automatically
- -if, --input-format <input_format>#
The filetype of {filename}
- Options:
yaml | json | pickle
Arguments
- FILENAME#
Optional argument
params#
Utilities to check the parameters that are going to be used in the SQS iteration
sqsgen params [OPTIONS] COMMAND [ARGS]...
check#
Check if your input settings will work
sqsgen params check [OPTIONS] [FILENAME]
Options
- -if, --input-format <input_format>#
The filetype of {filename}
- Options:
yaml | json | pickle
Arguments
- FILENAME#
Optional argument
show#
Display all or certain input parameters
sqsgen params show [OPTIONS] [FILENAME]
Options
- -p, --param <param>#
Display only this input parameter(s)
- Options:
callbacks | bin_width | peak_isolation | atol | rtol | mode | iterations | max_output_configurations | structure | which | composition | shell_distances | shell_weights | pair_weights | target_objective | prefactor_mode | prefactors | threads_per_rank
- -of, --output-format <output_format>#
Output format type
- Options:
yaml | json | pickle | native
- --inplace#
Dump the computed input parameters in the input settings file
- -if, --input-format <input_format>#
The filetype of {filename}
- Options:
yaml | json | pickle
Arguments
- FILENAME#
Optional argument
run#
Perform a SQS iteration
sqsgen run [OPTIONS] COMMAND [ARGS]...
iteration#
Perform a SQS iteration
sqsgen run iteration [OPTIONS] [FILENAME]
Options
- -m, --minimal, -nm, --no-minimal#
Include only configurations with minimum objective function in the results
- -s, --similar, -ns, --no-similar#
If the minimum objective is degenerate include also results with same parameters but different configuration
- --log-level <log_level>#
log level of the core extension. Should be “trace” used for error reporting
- Options:
trace | debug | info | warning | error
- -d, --dump, -nd, --no-dump#
Dump sqsgenerator’s results in a file
- -e, --export#
Export the results obtained from the SQS iteration as structure files
- -dp, --dump-params#
Dump input parameters - Append them to the newly generated output
- -f, --format <format>#
Output format for the structure file(s). The format must be supported by the specified backend
- -w, --writer <writer>#
Backend for writing the structure files. Default is “None”
- Options:
ase | pymatgen
- -o, --output <output_file>#
A file name prefix. The file extension is chosen automatically
- -df, --dump-format <dump_format>#
Format used to store sqsgenerator’s results
- Options:
yaml | json | pickle
- -di, --dump-include <dump_include>#
Include field in sqsgenerator’s results
- Options:
parameters | timings | objective
- -c, --compress <compress>#
Gather the output structure files in an compressed archive
- Options:
zip | bz2 | gz | xz
- -if, --input-format <input_format>#
The filetype of {filename}
- Options:
yaml | json | pickle
Arguments
- FILENAME#
Optional argument