[WIP] Compliance with emmet-core 0.85.0

pyproject.toml

@@ -28,7 +28,7 @@ dependencies = [
     "PyYAML",
     "click",
     "custodian>=2024.4.18",
-    "emmet-core>=v0.84.10rc2",
+    "emmet-core>=v0.85.0",
     "jobflow>=0.1.11",
     "monty>=2024.12.10",
     "numpy",
@@ -70,9 +70,9 @@ openmm = [
     "openmm-mdanalysis-reporter>=0.1.0",
     "openmm>=8.1.0",
 ]
-fireworks = ["FireWorks==2.0.4"]
+fireworks = ["fireworks==2.0.5"]
 docs = [
-    "FireWorks==2.0.4",
+    "fireworks==2.0.5",
     "autodoc_pydantic==2.2.0",
     "furo==2025.7.19",
     "ipython==8.37.0",
@@ -86,10 +86,10 @@ docs = [
 ]
 dev = ["pre-commit>=2.12.1"]
 tests = [
-    "FireWorks==2.0.4",
+    "fireworks==2.0.5",
     "nbmake==1.5.5",
     "pytest-cov==7.0.0",
-    "pytest-mock==3.15.0",
+    "pytest-mock==3.15.1",
     "pytest-split==0.10.0",
     "pytest-xdist==3.8.0",
     "pytest==8.4.2",

src/atomate2/ase/schemas.py

@@ -17,7 +17,7 @@
 from emmet.core.structure import MoleculeMetadata, StructureMetadata
 from emmet.core.tasks import TaskState
 from emmet.core.trajectory import AtomTrajectory
-from emmet.core.utils import ValueEnum
+from emmet.core.types.enums import ValueEnum
 from emmet.core.vasp.calculation import StoreTrajectoryOption
 from pydantic import BaseModel, Field
 from pymatgen.core import Molecule, Structure

src/atomate2/common/jobs/approx_neb.py

@@ -6,7 +6,7 @@
 
 import numpy as np
 from emmet.core.neb import HopFailureReason, NebMethod, NebPathwayResult, NebResult
-from emmet.core.vasp.task_valid import TaskState
+from emmet.core.types.enums import TaskState
 from jobflow import Flow, Response, job
 from pymatgen.analysis.diffusion.neb.pathfinder import ChgcarPotential, NEBPathfinder
 from pymatgen.core import Element

src/atomate2/common/jobs/electrode.py

@@ -6,13 +6,18 @@
 from typing import TYPE_CHECKING, NamedTuple
 
 from emmet.core.electrode import InsertionElectrodeDoc
-from emmet.core.mpid import MPID
+from emmet.core.mpid import MPID, check_ulid
 from emmet.core.structure_group import StructureGroupDoc
 from jobflow import Flow, Maker, Response, job
 from pymatgen.analysis.defects.generators import ChargeInterstitialGenerator
 from pymatgen.entries.computed_entries import ComputedStructureEntry
 from ulid import ULID
 
+try:
+    from emmet.core.mpid import AlphaID
+except ImportError:
+    AlphaID = None
+
 if TYPE_CHECKING:
     from collections.abc import Callable
     from pathlib import Path
@@ -196,7 +201,12 @@ def get_insertion_electrode_doc(
 ) -> Response:
     """Return a `InsertionElectrodeDoc`."""
     for ient in computed_entries:
-        ient.data["material_id"] = ient.entry_id
+        if AlphaID and check_ulid.fullmatch(ient.entry_id):
+            # AlphaID not compatible with ULID, MPID is but ID validation
+            # does not permit ULIDs, just their integer values.
+            ient.data["material_id"] = AlphaID(int(ULID.from_str(ient.entry_id)))
+        else:
+            ient.data["material_id"] = ient.entry_id
     return InsertionElectrodeDoc.from_entries(
         computed_entries, working_ion_entry, battery_id=None
     )

src/atomate2/cp2k/schemas/calc_types/_generate.py

@@ -77,7 +77,7 @@ def get_calc_type_key(rt: str) -> str:
 
 Do not edit this by hand. Edit generate.py or run_types.yaml instead.
 \"\"\"\n
-from emmet.core.utils import ValueEnum
+from emmet.core.types.enums import ValueEnum
 
 """
     )

src/atomate2/cp2k/schemas/calc_types/enums.py

@@ -4,7 +4,7 @@
 Do not edit this by hand. Edit generate.py or run_types.yaml instead.
 """
 
-from emmet.core.utils import ValueEnum
+from emmet.core.types.enums import ValueEnum
 
 
 class RunType(ValueEnum):

src/atomate2/lobster/schemas.py

@@ -1072,12 +1072,6 @@ def from_directory(
                     data, allow_bson=True, strict=True, enum_values=True
                 )
                 json.dump(monty_encoded_json_doc, file)
-                file.write(",")
-                data = {"builder_meta": doc.builder_meta}  # add builder metadata
-                monty_encoded_json_doc = jsanitize(
-                    data, allow_bson=False, strict=True, enum_values=True
-                )
-                json.dump(monty_encoded_json_doc, file)
                 del data, monty_encoded_json_doc
                 file.write("]")
 

src/atomate2/openff/core.py

@@ -7,7 +7,7 @@
 
 import openff.toolkit as tk
 from emmet.core.openff import ClassicalMDTaskDocument, MoleculeSpec
-from emmet.core.vasp.task_valid import TaskState
+from emmet.core.types.enums import TaskState
 from jobflow import Response, job
 from openff.interchange import Interchange
 from openff.interchange.components._packmol import pack_box

src/atomate2/openmm/jobs/generate.py

@@ -13,7 +13,7 @@
 import numpy as np
 from emmet.core.openff import MoleculeSpec
 from emmet.core.openmm import OpenMMTaskDocument
-from emmet.core.vasp.task_valid import TaskState
+from emmet.core.types.enums import TaskState
 from jobflow import Response
 from openmm import Context, LangevinMiddleIntegrator, System, XmlSerializer
 from openmm.app import PME, ForceField

src/atomate2/vasp/flows/core.py

@@ -6,7 +6,7 @@
 from dataclasses import dataclass, field
 from typing import TYPE_CHECKING
 
-from emmet.core.vasp.calculation import VaspObject
+from emmet.core.types.enums import VaspObject
 from jobflow import Flow, Maker
 
 from atomate2.vasp.jobs.core import (

tests/vasp/flows/test_core.py

@@ -1,6 +1,6 @@
 import pytest
 from emmet.core.tasks import TaskDoc
-from emmet.core.vasp.calculation import VaspObject
+from emmet.core.types.enums import VaspObject
 from jobflow import run_locally
 from pymatgen.electronic_structure.bandstructure import (
     BandStructure,

tests/vasp/flows/test_md.py

@@ -1,4 +1,4 @@
-from emmet.core.vasp.calculation import VaspObject
+from emmet.core.types.enums import VaspObject
 from jobflow import Flow
 
 from atomate2.vasp.flows.md import MultiMDMaker

tests/vasp/jobs/test_md.py

@@ -1,6 +1,7 @@
 import pytest
 from emmet.core.tasks import TaskDoc
-from emmet.core.vasp.calculation import IonicStep, VaspObject
+from emmet.core.types.enums import VaspObject
+from emmet.core.vasp.calculation import IonicStep
 from jobflow import run_locally
 
 from atomate2.vasp.jobs.md import MDMaker

tests/vasp/lobster/schemas/test_lobster.py

@@ -202,7 +202,6 @@ def test_lobster_task_doc_saved_jsons(lobster_test_dir):
         "calc_quality_text",
         "dos",
         "lso_dos",
-        "builder_meta",
     ]
 
     for cba_key in expected_cba_keys_json:
@@ -256,7 +255,6 @@ def test_lobster_task_doc_saved_jsons(lobster_test_dir):
     )
 
     expected_computational_data_keys_json = [
-        "builder_meta",
         "structure",
         "charges",
         "lobsterout",