matador.cli package

Submodules

matador.cli.cli module

This file implements the “matador” command line.

class matador.cli.cli.MatadorCommandLine(*args, **kwargs)

Bases: object

Class that implements the command-line interface to a MongoDB structure repository.

Initialise the query with command line arguments and return results.

print_report()

Print spatula report on current database.

stats()

Print some useful stats about the database.

matador.cli.cli.main(no_quickstart=False)

Parse all user args and construct a MatadorCommandLine object.

Keyword Arguments:

no_quickstart – no_quickstart all stdin with sensible defaults.

matador.cli.dispersion module

This script mimics the dispersion.pl script bundled with CASTEP. For the given bands file, a bandstructure is created. If a <seed>.adaptive.dat file exists then a combined BS/DOS plot will be created.

matador.cli.dispersion.main()

Parse args and run the script.

matador.cli.run3 module

Run calculations in a folder with BatchRun such that there are no clashes.

matador.cli.run3.main()

Parse args and run any remaining jobs.