qe_input

This script will download QE input files from materials project database. Script is run within ‘download-input’ bash script.

Functions

main()	main function
qe_input(mpid)	Extract QE input files for ground state calculations.

qe_input.qe_input(mpid)

Extract QE input files for ground state calculations.

This function retrieves QE input files for ground state calculations using the provided Materials ID (mpid). It saves the structures in CIF format inside the “input_cif” folder and the QE scf-mpid.in file inside the “scf_dir” folder. It updates the “mpid.in” file with the entry number, mpid, and compound name.

Parameters: - mpid (str): Materials ID

Returns: None

qe_input.main()

main function