Inherit using all version


In [ ]:
#We have some calculation 
db['exmaple', '1ms0', 1].res()

#Start a new calculation using the end state of previous calculation
add_loop('exmaple', '1ms0', range(1,8), ise_new = '0m', inherit_option = 'full')
#here ise_new is new set, which will be used for inherited calcualtions
#Possible values of *inherit_option*:
#'full', 'full_nomag', 'occ', 'r1r2r3', 'remove_imp', 'replace_atoms', 'make_vacancy', 'antisite', 'inherit_xred', 'continue'

#if you need only one version, than run: 
db['exmaple', '1ms0', 1].run('0m')
#Please pay attention than various version are calculated in one folder, 
#you will have error, if you run more than one version at the same time


#to use initial structure of db['exmaple', '1ms0', 1] before relaxation
db['exmaple', '1ms0', 1].run('0m', inherit_args = {'id_base_st_type':'init'})