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# %%
import re
from typing import Union, Any, Callable
from pydantic_core import CoreSchema, core_schema
from pydantic import GetJsonSchemaHandler
from pydantic.json_schema import JsonSchemaValue
# matches "mp-1234" or "1234" followed by and optional "-(Alphanumeric)"
mpid_regex = re.compile(r"^([A-Za-z]*-)?(\d+)(-[A-Za-z0-9]+)*$")
mpculeid_regex = re.compile(
r"^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$"
)
# matches capital letters and numbers of length 26 (ULID)
# followed by and optional "-(Alphanumeric)"
check_ulid = re.compile(r"^[A-Z0-9]{26}(-[A-Za-z0-9]+)*$")
class MPID(str):
"""
A Materials Project type ID with a prefix and an integer
This class enables seemlessly mixing MPIDs and regular integer IDs
Prefixed IDs are considered less than non-prefixed IDs to enable proper
mixing with the Materials Project
Args:
val: Either 1) a prefixed string e.g. "mp-1234"
2) an integer e.g. 1234
3) a number stored as a string e.g. '1234'
4) an MPID
Numbers stored as strings are coerced to ints
"""
def __init__(self, val: Union["MPID", int, str]):
if isinstance(val, MPID):
self.parts = val.parts # type: ignore
self.string = val.string # type: ignore
elif isinstance(val, int) or (isinstance(val, str) and val.isnumeric()):
self.parts = ("", int(val))
self.string = str(val)
elif isinstance(val, str):
if mpid_regex.fullmatch(val):
parts = val.split("-")
parts[1] = int(parts[1]) # type: ignore
self.parts = tuple(parts)
elif check_ulid.fullmatch(val):
ulid = val.split("-")[0]
self.parts = (ulid, 0)
else:
raise ValueError(
"MPID string representation must follow the format prefix-number or start with a valid ULID."
)
self.string = val
else:
raise ValueError(
"Must provide an MPID, int, or string of the format prefix-number or start with a valid ULID."
)
def __eq__(self, other: object):
if isinstance(other, MPID):
return self.string == other.string
elif isinstance(other, (int, str)):
return self.string == MPID(other).string
def __str__(self):
return self.string
def __repr__(self):
return f"MPID({self})"
def __lt__(self, other: Union["MPID", int, str]):
other_parts = MPID(other).parts
if self.parts[0] != "" and other_parts[0] != "":
# both have prefixes; normal comparison
return self.parts < other_parts
elif self.parts[0] != "":
# other is a pure int, self is prefixed
# Always sort MPIDs before pure integer IDs
return True
elif other_parts[0] != "":
# self is pure int, other is prefixed
return False
else:
# both are pure ints; normal comparison
return self.parts[1] < other_parts[1]
def __gt__(self, other: Union["MPID", int, str]):
return not self.__lt__(other)
def __hash__(self):
return hash(self.string)
@classmethod
def __get_pydantic_core_schema__(
cls, source: type[Any], handler: Callable[[Any], core_schema.CoreSchema]
) -> core_schema.CoreSchema:
return core_schema.with_info_plain_validator_function(cls.validate)
@classmethod
def __get_pydantic_json_schema__(
cls, core_schema: CoreSchema, handler: GetJsonSchemaHandler
) -> JsonSchemaValue:
return dict(
pattern=r"^([A-Za-z]*-)?(\d+)(-[A-Za-z0-9]+)*$",
examples=["mp-3534", "3453", "mp-834-Ag"],
type="string",
)
@classmethod
def validate(cls, __input_value: Any, _: core_schema.ValidationInfo):
if isinstance(__input_value, MPID):
return __input_value
elif isinstance(__input_value, str) and mpid_regex.fullmatch(__input_value):
return MPID(__input_value)
elif isinstance(__input_value, str) and check_ulid.fullmatch(__input_value):
return MPID(__input_value)
elif isinstance(__input_value, int):
return MPID(__input_value)
raise ValueError("Invalid MPID Format")
# %%
class MPculeID(str):
"""
A Materials Project Molecule ID with a prefix, hash, and two integer values
representing the charge and spin of the molecule
Unlike the MPID, you cannot compare raw hashes or raw integers to MPculeIDs
Args:
val: Either 1) an MPculeID
2) a prefixed string of format "prefix-hash-formula-charge-spin"
3) a non-prefixed string of format "hash-formula-charge-spin"
Numbers stored as strings are coerced to ints
"""
def __init__(self, val: Union["MPculeID", str]):
if isinstance(val, MPculeID):
self.parts = val.parts # type: ignore
self.string = val.string # type: ignore
elif isinstance(val, str):
parts = val.split("-")
if len(parts) == 4:
parts[1] = int(parts[2].replace("m", "-")) # type: ignore
parts[2] = int(parts[3]) # type: ignore
elif len(parts) == 5:
parts[3] = int(parts[3].replace("m", "-")) # type: ignore
parts[4] = int(parts[4]) # type: ignore
else:
raise ValueError(
"MPculeID string representation must follow the "
"format prefix-hash-formula-charge-spin or hash-formula-charge-spin."
)
self.parts = tuple(parts)
self.string = val
else:
raise ValueError(
"Must provide an MPculeID, or string of the format prefix-hash-formula-charge-spin "
"or hash-formula-charge-spin"
)
def __eq__(self, other: object):
if isinstance(other, MPculeID):
return self.string == other.string
elif isinstance(other, str):
return self.string == MPculeID(other).string
def __str__(self):
return self.string
def __repr__(self):
return f"MPculeID({self})"
def __lt__(self, other: Union["MPculeID", str]):
other_parts = MPculeID(other).parts
return "-".join([str(x) for x in self.parts[-4:]]) < "-".join(
[str(x) for x in other_parts[-4:]]
)
def __gt__(self, other: Union["MPculeID", str]):
return not self.__lt__(other)
def __hash__(self):
return hash(self.string)
@classmethod
def __get_pydantic_core_schema__(
cls, source: type[Any], handler: Callable[[Any], core_schema.CoreSchema]
) -> core_schema.CoreSchema:
return core_schema.with_info_plain_validator_function(cls.validate)
@classmethod
def __get_pydantic_json_schema__(
cls, core_schema: CoreSchema, handler: GetJsonSchemaHandler
) -> JsonSchemaValue:
return dict(
pattern=r"^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$",
examples=[
"1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1",
"22b40b99719ac570fc7e6225e855ec6e-F5Li1P1-m1-2",
"mpcule-b9ba54febc77d2a9177accf4605767db-C1H41-2",
],
type="string",
)
@classmethod
def validate(cls, __input_value: Any, _: core_schema.ValidationInfo):
if isinstance(__input_value, MPculeID):
return __input_value
elif isinstance(__input_value, str) and mpculeid_regex.fullmatch(__input_value):
return MPculeID(__input_value)
raise ValueError("Invalid MPculeID Format")
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