def test_add_task_misc_task(self):
fw = VaspFirework(self.input, config_file=self.config_file)
fw.add_task(self.misc_task)
fw_dic = fw.Firework.as_dict()
for i in ['created_on', 'updated_on', 'fw_id']:
del fw_dic[i]
gdic = {'name': 'vaspfw',
'spec': {'_tasks': [{'_fw_name': '{{pymatgen.io.vasp.interfaces.WriteVaspInputTask}}',
'custom_params': {'user_kpts_settings': {'kpts': [6, 6, 6],
'kpts_shift': [0, 0, 0],
'kpts_style': 'Gamma'}},
'input_set_params': {'user_incar_settings': {'ALGO': 'Normal',
'CSHIFT': 0.1,
'LOPTICS': '.TRUE.',
'NEDOS': 4096,
'SIGMA': 0.01}},
'structure': 'SiC_0.cif',
'vasp_input_set': 'MinimalVaspInputSet'},
{'_fw_name': '{{pymatgen.io.vasp.interfaces.RunCustodianTask}}',
'handler_params': {},
'handlers': []},
{'_fw_name': 'ScriptTask',
'script': ["echo 'Hello World!'"],
'use_shell': True}]}}
self.assertDictEqual(fw_dic, gdic, msg=None)
# 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
vasp2.ALGO='Normal'
vasp2.LHFCALC='.TRUE.'
vasp2.LOPTICS='True'
