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_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)
