CLI reference

sqsgen

A simple, fast and efficient tool to find optimized Special-Quasirandom-Structures (SQS)

Usage

sqsgen [OPTIONS] COMMAND [ARGS]...

Options

--version

Show the version and exit.

output

Usage

sqsgen output [OPTIONS] COMMAND [ARGS]...

Options

-o, --output <output>

The output file from which structures should be exported from

config

Usage

sqsgen output config [OPTIONS]

list

Usage

sqsgen output list [OPTIONS]

structure

Usage

sqsgen output structure [OPTIONS]

Options

--objective <objective>

select the n-th best objective. This is value is specified as an index. This argument can be specified multiple times to export multiple structures.

Default:

0

-i, --index <index>

the index of the structure to export, specified by the –objective option. This argument can be specified multiple times to export multiple structures.

Default:

0

-f, --format <fmt>

the output format of the structure

Default:

'cif'

Options:

poscar | cif | json | sqsgen.poscar | sqsgen.cif | sqsgen.json | ase.sys | ase.crystal | ase.dmol-car | ase.dlp4 | ase.magres | ase.traj | ase.res | ase.cube | ase.gpumd | ase.rmc6f | ase.json | ase.xsd | ase.vasp | ase.struct | ase.gromos | ase.abinit-in | ase.aims | ase.gaussian-in | ase.cif | ase.dmol-incoor | ase.gromacs | ase.gen | ase.onetep-in | ase.nwchem-in | ase.v-sim | ase.cfg | pymatgen.cif | pymatgen.poscar | pymatgen.cssr | pymatgen.json | pymatgen.yaml | pymatgen.yml | pymatgen.xsf | pymatgen.mcsqs | pymatgen.res | pymatgen.pwmat

run

Usage

sqsgen run [OPTIONS]

Options

-l, --log <log>

set the log value

Default:

'warn'

Options:

trace | debug | info | warn | error

-i, --input <_input>

The configuration file to use

Default:

'sqs.json'

-q, --quiet

Suppress progress bar and optimization info

template

use templates to create a new configuration file quickly

Usage

sqsgen template [OPTIONS] NAME

Arguments

NAME

Optional argument