Source code for jarvis.tasks.boltztrap.run

"""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)