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)
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
vasp2=VaspInputInterface('CONTCAR')
vasp2.ISTART=1
