def test_modify_potcar(self):
Potcar(["Si"]).write_file("POTCAR")
potcar = Potcar.from_file("POTCAR")
self.assertFalse("alt" in potcar[0].header)
# modify/test
ft = ModifyPotcar(potcar_symbols={"Si": "O"})
ft = load_object(ft.to_dict()) # simulate database insertion
ft.run_task({})
new_potcar = Potcar.from_file("POTCAR")
self.assertEqual(len(new_potcar), 1)
self.assertEqual(new_potcar[0].symbol, "O")
def test_modify_potcar(self):
Potcar(["Si"]).write_file("POTCAR")
potcar = Potcar.from_file("POTCAR")
self.assertFalse("alt" in potcar[0].header)
# modify/test
ft = ModifyPotcar(potcar_symbols={"Si": "O"})
ft = load_object(ft.to_dict()) # simulate database insertion
ft.run_task({})
new_potcar = Potcar.from_file("POTCAR")
self.assertEqual(len(new_potcar), 1)
self.assertEqual(new_potcar[0].symbol, 'O')
def add_modify_potcar(original_wf,
modify_potcar_params=None,
fw_name_constraint=None):
"""
Every FireWork that runs VASP has a ModifyIncar task just beforehand. For example, allows
you to modify the INCAR based on the Worker using env_chk or using hard-coded changes.
Args:
original_wf (Workflow)
modify_incar_params (dict) - dict of parameters for ModifyIncar.
fw_name_constraint (str) - Only apply changes to FWs where fw_name contains this substring.
Returns:
Workflow
"""
modify_potcar_params = modify_potcar_params or {
"potcar_symbols": ">>potcar_symbols<<"
}
for idx_fw, idx_t in get_fws_and_tasks(
original_wf,
fw_name_constraint=fw_name_constraint,
task_name_constraint="RunVasp"):
original_wf.fws[idx_fw].tasks.insert(
idx_t, ModifyPotcar(**modify_potcar_params))
return original_wf
