remainder=ncore_per_kpoint_dft%ncore_per_kpoint_chi
fw1_task1=ScriptTask.from_str("pwd")
fw1=VaspFirework(fw1_task1,name=mname)
# standard DFT first
vasp1=VaspInputInterface(s)
nelect=vasp1.get_nelect()
nbands=nelect*3/2
remainder=nbands%ncore_per_kpoint_dft
add=ncore_per_kpoint_dft-remainder
nbands=int(nbands+add)
vasp1.ALGO='Normal'
vasp1.KPAR=kpar_dft
vasp1.NBANDS=nbands
vasp1.NEDOS=4096
vasp1.kpts_style='Gamma'
vasp1.kpts=[6,6,6]
vasp1.kpts_shift=[0,0,0]
fw1.add_task(vasp1)
fw1.add_handler('FrozenJobErrorHandler')
fw1_task2=ScriptTask.from_str("pwd; mkdir OrbDir")
fw1_task3=ScriptTask.from_str("mv CHG* CONTCAR DOSCAR EIGENVAL I* K* OSZICAR OUTCAR P* W* X* vasp* OrbDir")
fw1_task4=ScriptTask.from_str("cp OrbDir/WAVECAR . ; cp OrbDir/CONTCAR .")
fw1.add_task(fw1_task2)
fw1.add_task(fw1_task3)
fw1.add_task(fw1_task4)
# create VASP IPA LOPTICS input job yaml file
import os
import sys
import string
import json
import inspect
from pymatgen import Structure
from fireworks import Firework, Workflow, LaunchPad
from pymatgen.io.vasp.interfaces import VaspInputInterface, VaspFirework, VaspWorkflow
# get structure from Crystallographic Information File (CIF)
s = Structure.from_file('./mp-33088_Cr2FeO4.cif')
input=VaspInputInterface(s)
input.NEDOS=2000 # override default or add INCAR parameter
# Dump VASP Input into current directory for inspection
input.write_input()
# Complete definition of Firework Task(s) and add to
# Firework
task=VaspFirework(input)
# Save specification to yaml file for later inspection
# or manual add to launchpad with lpad script
task.to_file("simple_task.yaml")
# Adds single Firework to launchpad database
task.add_fw_to_launchpad()