Compliance with emmet-core 0.85.0 (#1301)

Author: esoteric-ephemera

pyproject.toml

@@ -28,13 +28,13 @@ dependencies = [
     "PyYAML",
     "click",
     "custodian>=2024.4.18",
-    "emmet-core>=v0.84.10rc2",
+    "emmet-core>=v0.84.10",
     "jobflow>=0.1.11",
     "monty>=2024.12.10",
     "numpy",
     "pydantic-settings>=2.0.3",
     "pydantic>=2.0.1",
-    "pymatgen>=2024.11.13",
+    "pymatgen>=2024.11.13,<2025.10.7",
     "pymongo<=4.10.1",
 ]
 
@@ -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/abinit/schemas/calculation.py

@@ -11,7 +11,11 @@
 from abipy.flowtk import events
 from abipy.flowtk.utils import File
 from emmet.core.math import Matrix3D, Vector3D
-from jobflow.utils import ValueEnum
+
+try:
+    from emmet.core.types.enums import ValueEnum
+except ImportError:
+    from emmet.core.utils import ValueEnum
 from pydantic import BaseModel, Field
 from pymatgen.core import Structure
 from typing_extensions import Self

src/atomate2/aims/schemas/calculation.py

@@ -12,7 +12,11 @@
 import numpy as np
 from ase.spectrum.band_structure import BandStructure
 from emmet.core.math import Matrix3D, Vector3D
-from jobflow.utils import ValueEnum
+
+try:
+    from emmet.core.types.enums import ValueEnum
+except ImportError:
+    from emmet.core.utils import ValueEnum
 from pydantic import BaseModel, Field
 from pymatgen.core import Molecule, Structure
 from pymatgen.core.trajectory import Trajectory

src/atomate2/ase/jobs.py

@@ -9,7 +9,11 @@
 from typing import TYPE_CHECKING
 
 from ase.io import Trajectory as AseTrajectory
-from emmet.core.vasp.calculation import StoreTrajectoryOption
+
+try:
+    from emmet.core.types.enums import StoreTrajectoryOption
+except ImportError:
+    from emmet.core.vasp.calculation import StoreTrajectoryOption
 from jobflow import Maker, job
 from pymatgen.core import Molecule, Structure
 from pymatgen.core.trajectory import Trajectory as PmgTrajectory

src/atomate2/ase/md.py

@@ -24,7 +24,11 @@
     Stationary,
     ZeroRotation,
 )
-from emmet.core.vasp.calculation import StoreTrajectoryOption
+
+try:
+    from emmet.core.types.enums import StoreTrajectoryOption
+except ImportError:
+    from emmet.core.vasp.calculation import StoreTrajectoryOption
 from jobflow import job
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.io.ase import AseAtomsAdaptor

src/atomate2/ase/schemas.py

@@ -15,10 +15,14 @@
 
 from emmet.core.math import Matrix3D, Vector3D
 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.vasp.calculation import StoreTrajectoryOption
+
+try:
+    from emmet.core.types.enums import StoreTrajectoryOption, TaskState, ValueEnum
+except ImportError:
+    from emmet.core.tasks import TaskState
+    from emmet.core.utils 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 +6,11 @@
 
 import numpy as np
 from emmet.core.neb import HopFailureReason, NebMethod, NebPathwayResult, NebResult
-from emmet.core.vasp.task_valid import TaskState
+
+try:
+    from emmet.core.types.enums import TaskState
+except ImportError:
+    from emmet.core.tasks 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/run.py

@@ -21,7 +21,11 @@
 )
 from custodian.cp2k.jobs import Cp2kJob
 from custodian.cp2k.validators import Cp2kOutputValidator
-from jobflow.utils import ValueEnum
+
+try:
+    from emmet.core.types.enums import ValueEnum
+except ImportError:
+    from emmet.core.utils import ValueEnum
 
 from atomate2 import SETTINGS
 

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
 
 """
     )