casm.vaspwrapper.Relax

class casm.vaspwrapper.Relax(selection, calctype=None, auto=True, sort=True)

The Relax class contains functions for setting up, executing, and parsing a VASP relaxation.

selection

selection of configuration

Type

casm.project.Selection

calctype

calctype to setup and run the neb calculations

Type

string

auto

Type

bool

sort

Type

bool

from_configuration_dir(configuration_dir='string', calctype='string', bool, bool)

returns a instance of the Neb class instantited with a single configuration

config_properties(config_data=dict / Pandas.DataFrame)

return a dict of the properties required to setup a configuration

pre_setup()

creates folder and makes POS files for each image

setup()

sets up the input vasp files for the selection

config_setup()

sets up the input vasp files for a single configuration

get_vasp_input_files(config_data=dict / Pandas.DataFrame, settings=dict)

returns filenames of a vasp neb calculation

submit()

submit a job for each configuration

run()

runs the neb calcutation on the selection

report()

reports results for the selection

run_cmd(configdir='string', calctype='string')

return a string of command to run a single configuration

finalize(config_data=dict / pandas_data, super_poscarfile='string')

checks convergnce and write a properties file for the selection

properties(calcdir='string', super_poscarfile='string', speciesfile='string')

return a dict containing all the relaxed properties for a configuration

Notes

The Relax class contains functions for setting up, executing, and parsing a VASP relaxation.

The relaxation creates the following directory structure: config/

calctype.name/

‘run.i’ directories are only created when ready.

This automatically looks for VASP settings files using:

casm.project.DirectoryStructure.settings_path_crawl

Construct a VASP neb job object

__init__(selection, calctype=None, auto=True, sort=True)

Construct a VASP neb job object

Methods

__init__(selection[, calctype, auto, sort])	Construct a VASP neb job object
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 for a configuration
finalize(config_data[, super_poscarfile])	Checks convergnce and write a properties file for the selection
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()	Setus up folders and writes POS files
properties(calcdir[, super_poscarfile, …])	Make properties output as a list of dict of each image properties
read_settings(setfile)	Read settings from a settings calc.json file
report()	Reports results for the selection
report_status(calcdir, status[, failure_type])	Report calculation status to status.json file in configuration directory.
run()	Runs the neb calcutation on the selection
run_cmd(configdir, calctype)	Return a string of command to run a single configuration
run_settings(settings)	Set default values based on runtime environment
setup()	Setup initial relaxation run for the selection
submit()	Submit a job for each configuration