def test_ioset_explicit(self): ft = WriteVaspFromIOSet( dict(structure=self.struct_si, vasp_input_set=MPRelaxSet(self.struct_si, force_gamma=True)) ) ft = load_object(ft.to_dict()) # simulate database insertion ft.run_task({}) self._verify_files()
def test_ioset_explicit(self): ft = WriteVaspFromIOSet( dict(structure=self.struct_si, vasp_input_set=MPRelaxSet(self.struct_si, force_gamma=True))) ft = load_object(ft.to_dict()) # simulate database insertion ft.run_task({}) self._verify_files()
def test_potcar_spec(self): ft = WriteVaspFromIOSet( structure=self.struct_si, vasp_input_set="MPRelaxSet", potcar_spec=True, ) ft = load_object(ft.to_dict()) # simulate database insertion ft.run_task({}) self._verify_files(potcar_spec=True)
def test_ioset_params(self): ft = WriteVaspFromIOSet( dict(structure=self.struct_si, vasp_input_set="MPRelaxSet", vasp_input_params={"user_incar_settings": {"ISMEAR": 1000}})) ft = load_object(ft.to_dict()) # simulate database insertion ft.run_task({}) incar = Incar.from_file("INCAR") self.assertEqual(incar["ISMEAR"], 1000) # make sure override works incar['ISMEAR'] = -5 # switch back to default incar.write_file("INCAR") self._verify_files(skip_kpoints=True)
def test_ioset_implicit(self): ft = WriteVaspFromIOSet(structure=self.struct_si, vasp_input_set="MPRelaxSet") ft = load_object(ft.to_dict()) # simulate database insertion ft.run_task({}) self._verify_files(skip_kpoints=True)
def test_ioset_implicit(self): ft = WriteVaspFromIOSet(dict(structure=self.struct_si, vasp_input_set="MPRelaxSet")) ft = load_object(ft.to_dict()) # simulate database insertion ft.run_task({}) self._verify_files(skip_kpoints=True)