"""Module to run BoltzTrap. Assumes x_trans in PATH."""
import os
from jarvis.io.boltztrap.inputs import WriteInputs
[docs]def run_boltztrap(
path="MAIN-RELAX", cmd="~/anaconda2/bin/x_trans BoltzTraP -so"
):
"""Run boltztrap program with vasprun.xml."""
os.chdir(path)
try:
vrun = os.path.join(path, "vasprun.xml")
inp = WriteInputs(vasprun_path=vrun)
inp.write_energy()
inp.write_struct()
inp.write_intrans()
os.system(cmd)
except Exception:
print("Error running boltztrap, check x_trans and vasprun.")
pass
os.chdir(path)