Allow ULID for MPIDS

emmet-builders/emmet/builders/materials/electrodes.py

@@ -14,7 +14,7 @@
 from pymatgen.analysis.phase_diagram import PhaseDiagram, Composition
 
 from emmet.core.electrode import InsertionElectrodeDoc, ConversionElectrodeDoc
-from emmet.core.structure_group import StructureGroupDoc, _get_id_num
+from emmet.core.structure_group import StructureGroupDoc, _get_id_lexi
 from emmet.core.utils import jsanitize
 from emmet.builders.settings import EmmetBuildSettings
 
@@ -571,7 +571,7 @@ def process_item(self, item) -> Dict:
  for e in pd.entries
  ]
  material_ids = list(filter(None, material_ids))
- lowest_id = min(material_ids, key=_get_id_num)
+ lowest_id = min(material_ids, key=_get_id_lexi)
  conversion_electrode_doc = (
  ConversionElectrodeDoc.from_composition_and_pd(
  comp=v[1],

emmet-core/emmet/core/mpid.py

@@ -1,3 +1,4 @@
+# %%
 import re
 from typing import Union, Any, Callable
 
@@ -7,10 +8,14 @@
 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):
@@ -39,14 +44,22 @@ def __init__(self, val: Union["MPID", int, str]):
  self.string = str(val)
 
  elif isinstance(val, str):
- parts = val.split("-")
- parts[1] = int(parts[1]) # type: ignore
- self.parts = tuple(parts)
+ 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"
+ "Must provide an MPID, int, or string of the format prefix-number or start with a valid ULID."
  )
 
  def __eq__(self, other: object):
@@ -106,12 +119,17 @@ def validate(cls, __input_value: Any, _: core_schema.ValidationInfo):
  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

emmet-core/emmet/core/structure_group.py

@@ -10,6 +10,7 @@
 from pymatgen.core.composition import Composition
 from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
+from emmet.core.mpid import MPID
 
 logger = logging.getLogger(__name__)
 
@@ -127,7 +128,7 @@ def from_grouped_entries(
  framework_comp = Composition.from_dict(comp_d)
  framework_str = framework_comp.reduced_formula
  ids = [ient.data["material_id"] for ient in entries]
- lowest_id = min(ids, key=_get_id_num)
+ lowest_id = min(ids, key=_get_id_lexi)
  sub_script = "_".join([ignored_specie])
  host_and_insertion_ids = StructureGroupDoc.get_host_and_insertion_ids(
  entries=entries, ignored_specie=ignored_specie
@@ -278,13 +279,11 @@ def get_num_sym_ops(ent):
  yield [el for el in sub_g]
 
 
-def _get_id_num(task_id) -> Union[int, str]:
- if isinstance(task_id, int):
- return task_id
- if isinstance(task_id, str):
- return int(task_id.split("-")[-1])
- else:
- raise ValueError("TaskID needs to be either a number or of the form xxx-#####")
+def _get_id_lexi(task_id) -> Union[int, str]:
+ """Get a lexicographic representation for a task ID"""
+ # matches "mp-1234" or "1234" followed by and optional "-(Alphanumeric)"
+ mpid = MPID(task_id)
+ return mpid.parts
 
 
 def _get_framework(formula, ignored_specie) -> str:

emmet-core/tests/test_mpid.py

@@ -1,4 +1,5 @@
 from emmet.core.mpid import MPID, MPculeID
+import pytest
 
 
 def test_mpid():
@@ -24,6 +25,10 @@ def test_mpid():
  )
 
  MPID(3)
+ ulid_mpid = MPID("01HMVV88CCQ6JQ2Y1N8F3ZTVWP-Li")
+ assert ulid_mpid.parts == ("01HMVV88CCQ6JQ2Y1N8F3ZTVWP", 0)
+ with pytest.raises(ValueError, match="MPID string representation must follow"):
+ MPID("GGIRADF")
 
 
 def test_mpculeid():

emmet-core/tests/test_structure_group.py

@@ -2,7 +2,7 @@
 from monty.serialization import loadfn
 from pymatgen.core import Composition
 
-from emmet.core.structure_group import StructureGroupDoc
+from emmet.core.structure_group import StructureGroupDoc, _get_id_lexi
 
 
 @pytest.fixture(scope="session")
@@ -55,3 +55,12 @@ def test_StructureGroupDoc_from_ungrouped_entries(entries_lfeo):
  dd_.pop(ignored)
  framework = Composition.from_dict(dd_).reduced_formula
  assert framework == framework_ref
+
+
+def test_lexi_id():
+ assert _get_id_lexi("01HMVV88CCQ6JQ2Y1N8F3ZTVWP") == (
+ "01HMVV88CCQ6JQ2Y1N8F3ZTVWP",
+ 0,
+ )
+ assert _get_id_lexi("mp-123") == ("mp", 123)
+ assert _get_id_lexi("123") == ("", 123)