def get_chgcar(self, task_id):
"""
Read the CHGCAR data into a PMG Chgcar object
Args:
task_id(int or str): the task_id containing the data
Returns:
chgcar: Chgcar object
"""
obj_dict = self.get_data_from_maggma_or_gridfs(task_id, key="chgcar")
return Chgcar.from_dict(obj_dict)
def get_aeccar(self, task_id, check_valid=True):
"""
Read the AECCAR0 + AECCAR2 grid_fs data into a Chgcar object
Args:
task_id(int or str): the task_id containing the gridfs metadata
check_valid (bool): make sure that the aeccar is positive definite
Returns:
{"aeccar0" : Chgcar, "aeccar2" : Chgcar}: dict of Chgcar objects
"""
obj_dict = self.get_data_from_maggma_or_gridfs(task_id, key="aeccar0")
aeccar0 = Chgcar.from_dict(obj_dict)
obj_dict = self.get_data_from_maggma_or_gridfs(task_id, key="aeccar2")
aeccar2 = Chgcar.from_dict(obj_dict)
if check_valid and (aeccar0.data["total"] +
aeccar2.data["total"]).min() < 0:
ValueError(
f"The AECCAR seems to be corrupted for task_id = {task_id}")
return {"aeccar0": aeccar0, "aeccar2": aeccar2}
