"""Module to run phonopy. Assumes phonopy in PATH."""
from jarvis.io.vasp.outputs import Vasprun
import os
from jarvis.io.phonopy.inputs import PhonopyInputs
[docs]def run_phonopy(path="MAIN-ELAST"):
"""Run phonopy."""
os.chdir(path)
try:
vrun = Vasprun(os.path.join(path, "vasprun.xml"))
atoms = vrun.all_structures[-1]
PhonopyInputs(atoms=atoms).generate_all_files()
cmd = "phonopy -p meshdos.conf"
os.system(cmd)
cmd = "phonopy -t meshdos.conf"
os.system(cmd)
cmd = "phonopy -p bandd.conf"
os.system(cmd)
cmd = "bandplot -o PBAND.png"
os.system(cmd)
except Exception as exp:
print("Cannot run phonopy. Check phonopy PATH and vasprun.", exp)
pass