emmet-builders 0.84.10rc1__tar.gz → 0.85.0__tar.gz

{emmet_builders-0.84.10rc1/emmet_builders.egg-info → emmet_builders-0.85.0}/PKG-INFO

@@ -1,23 +1,21 @@
 Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.10rc1
+Version: 0.85.0
 Summary: Builders for the Emmet Library
-Home-page: https://github.com/materialsproject/emmet
-Author: The Materials Project
-Author-email: feedback@materialsproject.org
-License: modified BSD
+Author-email: The Materials Project <feedback@materialsproject.org>
+License: Modified BSD
+Project-URL: Homepage, https://github.com/materialsproject/emmet/tree/main/emmet-builders/
+Project-URL: Documentation, https://materialsproject.github.io/emmet/
 Requires-Python: >=3.10
-Description-Content-Type: text/markdown
 Requires-Dist: emmet-core[all]
 Requires-Dist: maggma>=0.57.6
 Requires-Dist: matminer>=0.9.1
-Requires-Dist: solvation-analysis>=0.4.0
-Requires-Dist: MDAnalysis>=2.7.0
-Requires-Dist: pymatgen-io-validation>=0.1.0
+Requires-Dist: pymatgen-io-validation>=0.1.1
 Provides-Extra: test
 Requires-Dist: pre-commit; extra == "test"
 Requires-Dist: pytest; extra == "test"
 Requires-Dist: pytest-cov; extra == "test"
+Requires-Dist: pytest-xdist; extra == "test"
 Requires-Dist: pycodestyle; extra == "test"
 Requires-Dist: pydocstyle; extra == "test"
 Requires-Dist: flake8; extra == "test"
@@ -37,24 +35,3 @@ Requires-Dist: mkdocs-markdownextradata-plugin; extra == "docs"
 Requires-Dist: mkdocstrings[python]; extra == "docs"
 Requires-Dist: livereload; extra == "docs"
 Requires-Dist: jinja2; extra == "docs"
-Provides-Extra: ml
-Requires-Dist: emmet-core[ml]; extra == "ml"
-Provides-Extra: openmm
-Requires-Dist: transport-analysis>=0.1.0; extra == "openmm"
-Dynamic: author
-Dynamic: author-email
-Dynamic: description
-Dynamic: description-content-type
-Dynamic: home-page
-Dynamic: license
-Dynamic: provides-extra
-Dynamic: requires-dist
-Dynamic: requires-python
-Dynamic: summary
-
-# ![Emmet](docs/images/logo_w_text.svg)
-
-[![Pytest Status](https://github.com/materialsproject/emmet/workflows/testing/badge.svg)](https://github.com/materialsproject/emmet/actions?query=workflow%3Atesting)
-[![Code Coverage](https://codecov.io/gh/materialsproject/emmet/branch/main/graph/badge.svg)](https://codecov.io/gh/materialsproject/emmet)
-
-The Materials API Toolkit for the Materials Project. Emmet defines the core models, data pipelines, the API server, and the convenience CLI.

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/abinit/phonon.py

@@ -24,8 +24,8 @@ from emmet.builders.settings import EmmetBuildSettings
 from emmet.core.phonon import (
     AbinitPhonon,
     Ddb,
-    PhononBandStructure,
-    PhononDos,
+    PhononBS,
+    PhononDOS,
     PhononWarnings,
     PhononWebsiteBS,
     ThermalDisplacement,
@@ -223,7 +223,6 @@ class PhononBuilder(Builder):
             becs = None
             if phonon_properties["becs"] is not None:
                 becs = BornEffectiveCharges(
-                    material_id=item["mp_id"],
                     symmetrized_value=phonon_properties["becs"],
                     value=sr_break["becs_nosymm"],
                     cnsr_break=sr_break["cnsr"],
@@ -245,25 +244,24 @@ class PhononBuilder(Builder):
                 abinit_input_vars=abinit_input_vars,
             )
 
-            phbs = PhononBandStructure(
-                material_id=item["mp_id"],
-                band_structure=phonon_properties["ph_bs"].as_dict(),
+            phbs = PhononBS(
+                identifier=item["mp_id"],
+                **phonon_properties["ph_bs"].as_dict(),
             )
 
-            phws = PhononWebsiteBS(
+            phws = PhononWebsiteBS(  # type: ignore[call-arg]
                 material_id=item["mp_id"],
                 phononwebsite=phonon_properties["ph_bs"].as_phononwebsite(),
             )
 
-            phdos = PhononDos(
-                material_id=item["mp_id"],
-                dos=phonon_properties["ph_dos"].as_dict(),
-                dos_method=phonon_properties["ph_dos_method"],
+            phdos = PhononDOS(
+                identifier=item["mp_id"],
+                **phonon_properties["ph_dos"].as_dict(),
             )
 
-            ddb = Ddb(material_id=item["mp_id"], ddb=item["ddb_str"])
+            ddb = Ddb(material_id=item["mp_id"], ddb=item["ddb_str"])  # type: ignore[call-arg]
 
-            th_disp = ThermalDisplacement(
+            th_disp = ThermalDisplacement(  # type: ignore[call-arg]
                 material_id=item["mp_id"],
                 structure=structure,
                 nsites=len(structure),
@@ -843,7 +841,7 @@ def get_thermodynamic_properties(
     zpe = ph_dos.zero_point_energy(ph_dos.structure)
 
     temperatures = temp.tolist()
-    tp = ThermodynamicProperties(temperatures=temperatures, cv=cv, entropy=entropy)
+    tp = ThermodynamicProperties(temperatures=temperatures, cv=cv, entropy=entropy)  # type: ignore[call-arg]
 
     ve = VibrationalEnergy(
         temperatures=temperatures,

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/abinit/sound_velocity.py

@@ -136,7 +136,7 @@ class SoundVelocityBuilder(Builder):
         try:
             sound_vel_data = self.get_sound_vel(item)
 
-            sv = SoundVelocity(
+            sv = SoundVelocity(  # type: ignore[call-arg]
                 material_id=item["mp_id"],
                 structure=sound_vel_data["structure"],
                 directions=sound_vel_data["directions"],

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/absorption_spectrum.py

@@ -144,23 +144,25 @@ class AbsorptionBuilder(Builder):
             task_query = self.tasks.query_one(
                 properties=[
                     "orig_inputs.kpoints",
-                    "orig_inputs.poscar.structure",
+                    "orig_inputs.structure",
                     "input.parameters",
                     "input.structure",
                     "output.dielectric.energy",
                     "output.dielectric.real",
                     "output.dielectric.imag",
-                    "output.optical_absorption_coeff",
+                    "calcs_reversed",
                     "output.bandgap",
                 ],
                 criteria={self.tasks.key: task_id},
             )
 
-            if task_query["output"]["optical_absorption_coeff"] is not None:
+            if (cr := task_query.get("calcs_reversed", [])) and (
+                oac := cr[0]["output"]["optical_absorption_coeff"]
+            ):
                 try:
-                    structure = task_query["orig_inputs"]["poscar"]["structure"]
-                except KeyError:
                     structure = task_query["input"]["structure"]
+                except KeyError:
+                    structure = task_query["orig_inputs"]["structure"]
 
                 if (
                     task_query["orig_inputs"]["kpoints"]["generation_style"]
@@ -181,12 +183,16 @@ class AbsorptionBuilder(Builder):
                     {
                         "task_id": task_id,
                         "nkpoints": int(nkpoints),
-                        "energies": task_query["output"]["dielectric"]["energy"],
-                        "real_dielectric": task_query["output"]["dielectric"]["real"],
-                        "imag_dielectric": task_query["output"]["dielectric"]["imag"],
-                        "optical_absorption_coeff": task_query["output"][
-                            "optical_absorption_coeff"
+                        "energies": cr[0]["output"]["frequency_dependent_dielectric"][
+                            "energy"
                         ],
+                        "real_dielectric": cr[0]["output"][
+                            "frequency_dependent_dielectric"
+                        ]["real"],
+                        "imag_dielectric": cr[0]["output"][
+                            "frequency_dependent_dielectric"
+                        ]["imaginary"],
+                        "optical_absorption_coeff": oac,
                         "bandgap": task_query["output"]["bandgap"],
                         "structure": structure,
                         "updated_on": lu_dt,

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/alloys.py

@@ -12,7 +12,7 @@ from pymatgen.analysis.alloys.core import (
 from pymatgen.core.structure import Structure
 from tqdm import tqdm
 
-from emmet.core.thermo import ThermoType
+from emmet.core.types.enums import ThermoType
 
 # rough sort of ANON_FORMULAS by "complexity"
 ANON_FORMULAS = sorted(KNOWN_ANON_FORMULAS, key=lambda af: len(af))

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/corrected_entries.py

@@ -14,7 +14,7 @@ from pymatgen.entries.computed_entries import ComputedStructureEntry
 
 from emmet.builders.utils import HiddenPrints, chemsys_permutations
 from emmet.core.corrected_entries import CorrectedEntriesDoc
-from emmet.core.thermo import ThermoType
+from emmet.core.types.enums import ThermoType
 from emmet.core.utils import jsanitize
 
 from typing import TYPE_CHECKING

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/dielectric.py

@@ -148,11 +148,10 @@ class DielectricBuilder(Builder):
                     "last_updated",
                     "input.is_hubbard",
                     "orig_inputs.kpoints",
-                    "orig_inputs.poscar.structure",
+                    "orig_inputs.structure",
                     "input.parameters",
                     "input.structure",
-                    "output.epsilon_static",
-                    "output.epsilon_ionic",
+                    "calcs_reversed",
                     "output.bandgap",
                 ],
                 criteria={self.tasks.key: str(task_id)},
@@ -160,9 +159,9 @@ class DielectricBuilder(Builder):
 
             if task_query["output"]["bandgap"] > 0:
                 try:
-                    structure = task_query["orig_inputs"]["poscar"]["structure"]
-                except KeyError:
                     structure = task_query["input"]["structure"]
+                except KeyError:
+                    structure = task_query["orig_inputs"]["structure"]
 
                 is_hubbard = task_query["input"]["is_hubbard"]
 
@@ -187,8 +186,12 @@ class DielectricBuilder(Builder):
                         "task_id": task_id,
                         "is_hubbard": int(is_hubbard),
                         "nkpoints": int(nkpoints),
-                        "epsilon_static": task_query["output"]["epsilon_static"],
-                        "epsilon_ionic": task_query["output"]["epsilon_ionic"],
+                        "epsilon_static": task_query["calcs_reversed"][0]["output"][
+                            "epsilon_static"
+                        ],
+                        "epsilon_ionic": task_query["calcs_reversed"][0]["output"][
+                            "epsilon_ionic"
+                        ],
                         "structure": structure,
                         "updated_on": lu_dt,
                         "task_updated": task_updated,

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/elasticity.py

@@ -30,7 +30,7 @@ from pymatgen.core import Structure
 from pymatgen.core.tensors import TensorMapping
 
 from emmet.core.elasticity import ElasticityDoc
-from emmet.core.mpid import MPID
+from emmet.core.mpid import AlphaID
 from emmet.core.utils import jsanitize
 from emmet.core.vasp.calc_types import CalcType
 
@@ -40,6 +40,8 @@ if TYPE_CHECKING:
     from collections.abc import Generator
     from typing import Any
 
+    from emmet.core.types.typing import IdentifierType
+
 
 class ElasticityBuilder(Builder):
     def __init__(
@@ -136,7 +138,7 @@ class ElasticityBuilder(Builder):
             yield material_id, calc_types, tasks
 
     def process_item(
-        self, item: tuple[MPID, dict[str, str], list[dict]]
+        self, item: tuple[IdentifierType, dict[str, str], list[dict]]
     ) -> dict | None:
         """
         Process all tasks belong to the same material into an elasticity doc.
@@ -198,7 +200,7 @@ class ElasticityBuilder(Builder):
 
         # convert to elasticity doc
         deforms = []
-        stresses = []
+        stresses: list[Stress] = []  # TODO: mypy misfires on `Stress`
         deform_task_ids = []
         deform_dir_names = []
         for doc in final_deform:
@@ -207,7 +209,7 @@ class ElasticityBuilder(Builder):
             )
             # 0.1 to convert to GPa from kBar, and the minus sign to flip the stress
             # direction from compressive as positive (in vasp) to tensile as positive
-            stresses.append(-0.1 * Stress(doc["output"]["stress"]))
+            stresses.append(-0.1 * Stress(doc["output"]["stress"]))  # type: ignore[arg-type]
             deform_task_ids.append(doc["task_id"])
             deform_dir_names.append(doc["dir_name"])
 
@@ -215,10 +217,10 @@ class ElasticityBuilder(Builder):
             structure=Structure.from_dict(final_opt["output"]["structure"]),
             material_id=material_id,
             deformations=deforms,
-            stresses=stresses,
+            stresses=stresses,  # type: ignore[arg-type]
             deformation_task_ids=deform_task_ids,
             deformation_dir_names=deform_dir_names,
-            equilibrium_stress=-0.1 * Stress(final_opt["output"]["stress"]),
+            equilibrium_stress=-0.1 * Stress(final_opt["output"]["stress"]),  # type: ignore[arg-type]
             optimization_task_id=final_opt["task_id"],
             optimization_dir_name=final_opt["dir_name"],
             fitting_method="finite_difference",
@@ -242,13 +244,15 @@ class ElasticityBuilder(Builder):
 def filter_opt_tasks(
     tasks: list[dict],
     calc_types: dict[str, str],
-    target_calc_type: str = CalcType.GGA_Structure_Optimization,
+    target_calc_type: str | CalcType = CalcType.GGA_Structure_Optimization,
 ) -> list[dict]:
     """
     Filter optimization tasks, by
         - calculation type
     """
-    opt_tasks = [t for t in tasks if calc_types[str(t["task_id"])] == target_calc_type]
+    opt_tasks = [
+        t for t in tasks if calc_types[str(AlphaID(t["task_id"]))] == target_calc_type
+    ]
 
     return opt_tasks
 
@@ -256,7 +260,7 @@ def filter_opt_tasks(
 def filter_deform_tasks(
     tasks: list[dict],
     calc_types: dict[str, str],
-    target_calc_type: str = CalcType.GGA_Deformation,
+    target_calc_type: str | CalcType = CalcType.GGA_Deformation,
 ) -> list[dict]:
     """
     Filter deformation tasks, by

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/electrodes.py

@@ -578,7 +578,7 @@ class ConversionElectrodeBuilder(Builder):
                     for e in pd.entries
                 ]
                 material_ids = list(filter(None, material_ids))
-                lowest_id = min(material_ids, key=_get_id_lexi)
+                lowest_id = min(material_ids, key=_get_id_lexi)  # type: ignore[arg-type]
                 conversion_electrode_doc = (
                     ConversionElectrodeDoc.from_composition_and_pd(
                         comp=v[1],

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/electronic_structure.py

@@ -23,7 +23,7 @@ from emmet.core.electronic_structure import ElectronicStructureDoc
 from emmet.core.settings import EmmetSettings
 from emmet.core.utils import jsanitize
 
-SETTINGS = EmmetSettings()
+SETTINGS = EmmetSettings()  # type: ignore[call-arg]
 
 
 class ElectronicStructureBuilder(Builder):

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/magnetism.py

@@ -8,6 +8,7 @@ from maggma.utils import grouper
 from pymatgen.core.structure import Structure
 
 from emmet.core.magnetism import MagnetismDoc
+from emmet.core.mpid import AlphaID
 from emmet.core.utils import jsanitize
 
 from typing import TYPE_CHECKING
@@ -137,7 +138,7 @@ class MagneticBuilder(Builder):
 
         for origin in mat_doc["origins"]:
             if origin["name"] == "structure":
-                task_id = origin["task_id"]
+                task_id = str(AlphaID(origin["task_id"]))
 
         task_query = self.tasks.query_one(
             properties=["last_updated", "calcs_reversed"],

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/piezoelectric.py

@@ -7,6 +7,7 @@ from maggma.utils import grouper
 from pymatgen.core.structure import Structure
 
 from emmet.core.polar import PiezoelectricDoc
+from emmet.core.mpid import AlphaID
 from emmet.core.utils import jsanitize
 
 
@@ -189,20 +190,19 @@ class PiezoelectricBuilder(Builder):
                     "last_updated",
                     "input.is_hubbard",
                     "orig_inputs.kpoints",
-                    "orig_inputs.poscar.structure",
+                    "orig_inputs.structure",
                     "input.parameters",
                     "input.structure",
-                    "output.piezo_tensor",
-                    "output.piezo_ionic_tensor",
+                    "calcs_reversed",
                     "output.bandgap",
                 ],
-                criteria={self.tasks.key: str(task_id)},
+                criteria={self.tasks.key: str(AlphaID(task_id))},
             )
             if task_query["output"]["bandgap"] > 0:
                 try:
-                    structure = task_query["orig_inputs"]["poscar"]["structure"]
-                except KeyError:
                     structure = task_query["input"]["structure"]
+                except KeyError:
+                    structure = task_query["orig_inputs"]["structure"]
 
                 is_hubbard = task_query["input"]["is_hubbard"]
 
@@ -222,19 +222,23 @@ class PiezoelectricBuilder(Builder):
                 lu_dt = mat_doc["last_updated"]
                 task_updated = task_query["last_updated"]
 
-                final_docs.append(
-                    {
-                        "task_id": task_id,
-                        "is_hubbard": int(is_hubbard),
-                        "nkpoints": int(nkpoints),
-                        "piezo_static": task_query["output"]["piezo_tensor"],
-                        "piezo_ionic": task_query["output"]["piezo_ionic_tensor"],
-                        "structure": structure,
-                        "updated_on": lu_dt,
-                        "task_updated": task_updated,
-                        self.materials.key: mat_doc[self.materials.key],
-                    }
-                )
+                if (cr := task_query.get("calcs_reversed", [])) and (
+                    outcar := cr[0].get("output", {}).get("outcar", {})
+                ):
+
+                    final_docs.append(
+                        {
+                            "task_id": task_id,
+                            "is_hubbard": int(is_hubbard),
+                            "nkpoints": int(nkpoints),
+                            "piezo_static": outcar.get("piezo_tensor"),
+                            "piezo_ionic": outcar.get("piezo_ionic_tensor"),
+                            "structure": structure,
+                            "updated_on": lu_dt,
+                            "task_updated": task_updated,
+                            self.materials.key: mat_doc[self.materials.key],
+                        }
+                    )
 
         if len(final_docs) > 0:
             sorted_final_docs = sorted(

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/provenance.py

@@ -1,5 +1,4 @@
 from collections import defaultdict
-from datetime import datetime
 from math import ceil
 
 from maggma.core import Builder, Store
@@ -9,7 +8,7 @@ from pymatgen.core.structure import Structure
 
 from emmet.builders.settings import EmmetBuildSettings
 from emmet.core.provenance import ProvenanceDoc, SNLDict
-from emmet.core.utils import get_sg, jsanitize
+from emmet.core.utils import get_sg, jsanitize, utcnow
 
 from typing import TYPE_CHECKING
 
@@ -207,11 +206,11 @@ class ProvenanceBuilder(Builder):
                 deprecated=mat["deprecated"],
             )
         else:
-            doc = ProvenanceDoc(
+            doc = ProvenanceDoc(  # type: ignore[call-arg]
                 material_id=mat["material_id"],
                 structure=Structure.from_dict(mat["structure"]),
                 deprecated=mat["deprecated"],
-                created_at=datetime.utcnow(),
+                created_at=utcnow(),
             )
 
         doc.authors.append(self.settings.DEFAULT_AUTHOR)

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/substrates.py

@@ -7,7 +7,7 @@ from pymatgen.analysis.elasticity.elastic import ElasticTensor
 from pymatgen.core.structure import Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
-from emmet.core.mpid import MPID
+from emmet.core.mpid import AlphaID
 from emmet.core.substrates import SubstratesDoc
 from emmet.core.utils import jsanitize
 
@@ -108,7 +108,7 @@ class SubstratesBuilder(Builder):
             dict: a diffraction dict
         """
 
-        mpid = MPID(item["material_id"])
+        mpid = AlphaID(item["material_id"])
         elastic_tensor = item.get("elastic_tensor", None)
         elastic_tensor = (
             ElasticTensor.from_voigt(elastic_tensor) if elastic_tensor else None

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/materials/summary.py

@@ -3,10 +3,10 @@ from math import ceil
 from maggma.builders import Builder
 from maggma.utils import grouper
 
-from emmet.core.mpid import MPID
+from emmet.core.mpid import AlphaID
 from emmet.core.summary import SummaryDoc, HasProps
 from emmet.core.utils import jsanitize
-from emmet.core.thermo import ThermoType
+from emmet.core.types.enums import ThermoType
 
 
 class SummaryBuilder(Builder):
@@ -214,7 +214,7 @@ class SummaryBuilder(Builder):
             yield {"query": {self.materials.key: {"$in": list(split)}}}
 
     def process_item(self, item):
-        material_id = MPID(item[HasProps.materials.value]["material_id"])
+        material_id = AlphaID(item[HasProps.materials.value]["material_id"])
         doc = SummaryDoc.from_docs(material_id=material_id, **item)
         return jsanitize(doc.model_dump(exclude_none=False), allow_bson=True)
 

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/settings.py

@@ -34,18 +34,23 @@ class EmmetBuildSettings(EmmetSettings):
     )
 
     VASP_ALLOWED_VASP_TYPES: list[VaspTaskType] = Field(
-        [t.value for t in VaspTaskType],
+        list(VaspTaskType),
         description="Allowed task_types to build materials from",
     )
 
     QCHEM_ALLOWED_TASK_TYPES: list[QChemTaskType] = Field(
-        [
-            "Single Point",
-            "Force",
-            "Geometry Optimization",
-            "Frequency Analysis",
-            "Frequency Flattening Geometry Optimization",
-        ],
+        list(
+            map(
+                QChemTaskType,
+                [
+                    "Single Point",
+                    "Force",
+                    "Geometry Optimization",
+                    "Frequency Analysis",
+                    "Frequency Flattening Geometry Optimization",
+                ],
+            )
+        ),
         description="Allowed task_types to build molecules from",
     )
 
@@ -70,7 +75,7 @@ class EmmetBuildSettings(EmmetSettings):
     )
 
     DEFAULT_HISTORY: History = Field(
-        History(
+        History(  # type: ignore[call-arg]
             name="Materials Project Optimized Structure",
             url="http://www.materialsproject.org",
         ),

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/utils.py

@@ -6,7 +6,6 @@ import sys
 from gzip import GzipFile
 from io import BytesIO
 from itertools import chain, combinations
-from pathlib import Path
 
 import orjson
 from botocore.exceptions import ClientError
@@ -15,6 +14,8 @@ from pymatgen.analysis.diffusion.neb.full_path_mapper import MigrationGraph
 from pymatgen.core import Structure
 from pymatgen.io.vasp.inputs import PotcarSingle
 
+from emmet.core.types.typing import FSPathType
+
 from emmet.builders.settings import EmmetBuildSettings
 
 from typing import TYPE_CHECKING
@@ -226,7 +227,7 @@ class HiddenPrints:
 
 def get_potcar_stats(
     method: Literal["potcar", "pymatgen", "stored"] = "potcar",
-    path_to_stored_stats: str | os.PathLike | Path | None = None,
+    path_to_stored_stats: FSPathType | None = None,
 ) -> dict[str, Any]:
     """
     Get the POTCAR stats used in MP calculations to validate POTCARs.
@@ -241,8 +242,8 @@ def get_potcar_stats(
               releases. As of 25 March, 2024, it does not appear that the
               MP POTCARs have duplicates
             - "stored": load a stored dict of POTCAR stats.
-        path_to_stored_stats : str, os.Pathlike, Path, or None
-            If a str, the path to the stored summary stats file.
+        path_to_stored_stats : FSPathType or None
+            If FSPathType, the path to the stored summary stats file.
             If None, defaults to
               `importlib.resources.file("emmet.builders.vasp") / "mp_potcar_stats.json.gz"`
     Returns:

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/vasp/materials.py

@@ -326,18 +326,25 @@ class MaterialsBuilder(Builder):
             if task.task_type == TaskType.Deformation:
                 if (
                     transformations is None
+                    or not task.input
+                    or not task.input.structure
                 ):  # Do not include deformed tasks without transformation information
                     self.logger.debug(
-                        "Cannot find transformation for deformation task {}. Excluding task.".format(
-                            task.task_id
-                        )
+                        "Cannot find transformation or original structure "
+                        f"for deformation task {task.task_id}. Excluding task."
                     )
                     continue
                 else:
                     s = undeform_structure(task.input.structure, transformations)
 
+            elif task.output and task.output.structure:
+                s = task.output.structure  # type: ignore[assignment]
             else:
-                s = task.output.structure
+                self.logger.debug(
+                    f"Skipping task {task.task_id}, missing output structure."
+                )
+                continue
+
             s.index: int = idx  # type: ignore
             structures.append(s)
 

{emmet_builders-0.84.10rc1 → emmet_builders-0.85.0}/emmet/builders/vasp/task_validator.py

@@ -75,7 +75,9 @@ class TaskValidator(MapBuilder):
             potcar_stats=self.potcar_stats,
         )
 
-        bad_tags = list(set(task_doc.tags).intersection(self.settings.DEPRECATED_TAGS))
+        bad_tags = list(
+            set(task_doc.tags or []).intersection(self.settings.DEPRECATED_TAGS)
+        )
         if len(bad_tags) > 0:
             validation_doc.warnings.append(f"Manual Deprecation by tags: {bad_tags}")
             validation_doc.valid = False