def test_user_friendly_custom_incar(self):
input = VaspInputInterface(s=self.mol_file, config_file=self.config_file)
input.LOPTICS=False
input.ALGO='Exact'
input.EDIFF=1e-05
input.kpts=[8,8,8]
input.kpts_shift=[1,0,0]
inp_dic = input.input.as_dict()
cdic = {u'_fw_name': '{{pymatgen.io.vasp.interfaces.WriteVaspInputTask}}',
'custom_params': {'user_kpts_settings': {'kpts': [8, 8, 8],
'kpts_shift': [1, 0, 0],
'kpts_style': 'Gamma'}},
'input_set_params': {'user_incar_settings': {'ALGO': 'Exact',
'CSHIFT': 0.1,
'EDIFF': 1e-05,
'LOPTICS': False,
'NEDOS': 4096,
'SIGMA': 0.01}},
'structure': self.mol_file,
'vasp_input_set': 'MinimalVaspInputSet'}
self.assertDictEqual(inp_dic, cdic, msg=None)
print "creating VASP jobs specifications in ",material_file_name
# and make it dependent on the number of cores
ncores=512
kpar_dft=32
kpar_chi=32
ncore_per_kpoint_dft=ncores/kpar_dft
ncore_per_kpoint_chi=ncores/kpar_chi
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')
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()
def test_get_nelect_from_interface(self):
input = VaspInputInterface(s=self.mol_file, config_file=self.config_file)
nelect = input.get_nelect()
self.assertEqual(nelect, 8.0, msg=None)
