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.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' vasp2.CSHIFT=0.1 vasp2.ISTART=1 vasp2.HFSCREEN=0.2 vasp2.NEDOS=4096 vasp2.KPAR=kpar_dft vasp2.NBANDS=nbands vasp2.kpts=[6,6,6] vasp2.kpts_shift=[0,0,0] vasp2.kpts_style='Gamma' vasp2.TIME="0.4" vasp2.PRECFOCK="Fast" vasp2.NKRED=3 fw1.add_task(vasp2)