def add_mp_icsd(self,
table: str,
mp_data: Optional[List[Dict[str,
Union[pymatgen.core.Structure,
str]]]] = None,
mp_api_key: Optional[str] = None) -> int:
"""Add a table populated with Materials Project-hosted ICSD structures.
Note:
This is very computationally expensive for large datasets
and will not likely run on a laptop.
If possible, download a pre-constructed database.
Args:
table (str): The name of the table to add.
mp_data: The Materials Project data to parse. If this is None, data
will be downloaded. Downloading data needs `mp_api_key` to be set.
mp_api_key (str): A Materials Project API key. Only needed if `mp_data`
is None.
Returns:
The number of structs added.
"""
if mp_data is None: #pragma: no cover
with MPRester(mp_api_key) as m:
data = m.query(
criteria={'icsd_ids.0': {
'$exists': True
}},
properties=['structure', 'material_id'],
)
else:
data = mp_data
self.add_table(table)
if pathos_available:
pool = ParallelPool()
parse_iter = pool.uimap(parse_mprest, data)
else: #pragma: no cover
parse_iter = map(parse_mprest, data)
return self.add_structs(parse_iter, table, commit_after_each=True)
