I have done a quantum calculation with ase and QE, I need to make a database according to this calculation (to be called in future calculations with some other codes like Hiphive). but I could not find a way to do this.
for example, for Hiphive calculation I have to fallow these command:
######################################
from ase.db import connect
from ase.io import read
from glob import glob
path_to_database = ‘’
path_to_output_files = ‘’
db = connect(path_to_database)
for fname in glob(path_to_output_files):
atoms = read(fname)
db.write(atoms, filename=fname)
###########################################
but I do not know how to build a .db file from my ASE-QE calculation.I have also tried to use db.write() function but that did not work.
Best regards
Atefe Marasi