def test_modifyincar(self):
# create an INCAR
incar = self.ref_incar
incar.write_file(os.path.join(module_dir, "INCAR"))
# modify and test
ft = ModifyIncar({
"incar_update": {
"ISMEAR": 1000
},
"incar_multiply": {
"ENCUT": 1.5
},
"incar_dictmod": {
"_inc": {
"ISPIN": -1
}
}
})
ft = load_object(ft.to_dict()) # simulate database insertion
ft.run_task({})
incar_mod = Incar.from_file("INCAR")
self.assertEqual(incar_mod['ISMEAR'], 1000)
self.assertEqual(incar_mod['ENCUT'], 780)
self.assertEqual(incar_mod['ISPIN'], 1)
def test_modify_incar(self):
# create an INCAR
incar = self.ref_incar
incar.write_file("INCAR")
# modify and test
ft = ModifyIncar(
{"incar_update": {"ISMEAR": 1000}, "incar_multiply": {"ENCUT": 1.5},
"incar_dictmod": {"_inc": {"ISPIN": -1}}})
ft = load_object(ft.to_dict()) # simulate database insertion
ft.run_task({})
incar_mod = Incar.from_file("INCAR")
self.assertEqual(incar_mod['ISMEAR'], 1000)
self.assertEqual(incar_mod['ENCUT'], 780)
self.assertEqual(incar_mod['ISPIN'], 1)
def test_modify_incar(self):
# create an INCAR
incar = self.ref_incar
incar.write_file("INCAR")
# modify and test
ft = ModifyIncar(
incar_update={"ISMEAR": 1000},
incar_multiply={"ENCUT": 1.5},
incar_dictmod={"_inc": {
"ISPIN": -1
}},
)
ft = load_object(ft.to_dict()) # simulate database insertion
ft.run_task({})
incar_mod = Incar.from_file("INCAR")
self.assertEqual(incar_mod["ISMEAR"], 1000)
self.assertEqual(incar_mod["ENCUT"], 780)
self.assertEqual(incar_mod["ISPIN"], 1)