htesp.poscar_to_vasp

Program to write vasp inputfiles from poscars in mpid.vasp format

Functions

main()	Main function to prepare VASP input files and directories for relaxation.
run_vasp_process(what[, cwd])	Run vasp_process.py <what> without a shell, optionally in cwd.

htesp.poscar_to_vasp.run_vasp_process(what, cwd=None)

Run vasp_process.py <what> without a shell, optionally in cwd.

htesp.poscar_to_vasp.main()

Main function to prepare VASP input files and directories for relaxation.

This function performs the following tasks: - Searches for VASP structure files in the current directory. - Converts the structure to the primitive standard form and generates VASP input files. - Sets up directories for relaxation calculations and organizes input files accordingly. - Appends the information of each structure to ‘mpid.in’ file.

Note:

Ensure that the necessary VASP input files (POSCAR, INCAR, KPOINTS, POTCAR) are available. The ‘vasp_process.py’ script is assumed to be available for processing the POSCAR file.

Returns:

None