casm.vaspwrapper.VaspCalculatorBase
- class casm.vaspwrapper.VaspCalculatorBase(selection, calctype=None, auto=True, sort=True)[source]
Base class containing all the basic functions that method classes can inherit
- selection
selection of configuration
- Type:
- calctype
calctype to setup and run the neb calculations
- Type:
string
- auto
- Type:
bool
- sort
- Type:
bool
set up attributes for the base class
- __init__(selection, calctype=None, auto=True, sort=True)[source]
set up attributes for the base class
Methods
__init__(selection[, calctype, auto, sort])set up attributes for the base class
append_selection_data()append configproperties to selection.data
apply_deformation(deformation, calcdir)applies the deformation and write the poscar to calcdir
config_properties(config_data)read properties directories of a specific configuration
config_setup(config_data)Setup initial relaxation run
finalize(config_data)from_configuration_dir(configuration_dir, ...)returns a instance of the Neb class instantited with a single configuration
get_deformation(settings)Either reads or queries for deformation matrix from settings dict
get_vasp_input_files(config_data, settings)is_converged(calculation)pre_setup()has to be overloaded in the child class
properties(vaspdir[, initial_structurefile, ...])return a dict of output form a vasp directory
read_settings(setfile)Read settings from a settings calc.json file
report()report status for the selection .
report_status(calcdir, status[, failure_type])Report calculation status to status.json file in configuration directory.
run()run the job of a selection
run_cmd(configdir, calctype)has to be overloaded in the method class
run_settings(settings)Set default values based on runtime environment
setup()Setup initial relaxation run for the selection
submit()submit jobs for a selection