emmet-builders 0.84.2__py3-none-any.whl → 0.86.0__py3-none-any.whl

emmet/builders/materials/robocrys.py

@@ -1,8 +1,7 @@
-from typing import Dict, Optional
 from maggma.builders.map_builder import MapBuilder
 from maggma.core import Store
-
 from pymatgen.core.structure import Structure
+
 from emmet.core.robocrys import RobocrystallogapherDoc
 from emmet.core.utils import jsanitize
 
@@ -12,7 +11,7 @@ class RobocrystallographerBuilder(MapBuilder):
         self,
         oxidation_states: Store,
         robocrys: Store,
-        query: Optional[Dict] = None,
+        query: dict | None = None,
         **kwargs
     ):
         self.oxidation_states = oxidation_states

emmet/builders/materials/substrates.py

@@ -1,14 +1,15 @@
-from typing import Optional, Dict, Iterable
-from emmet.core.mpid import MPID
-from maggma.core.store import Store
+from typing import Iterable
+
 from maggma.core.builder import Builder
-from pymatgen.core.structure import Structure
+from maggma.core.store import Store
+from maggma.utils import grouper
 from pymatgen.analysis.elasticity.elastic import ElasticTensor
+from pymatgen.core.structure import Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
+from emmet.core.mpid import AlphaID
 from emmet.core.substrates import SubstratesDoc
 from emmet.core.utils import jsanitize
-from maggma.utils import grouper
 
 
 class SubstratesBuilder(Builder):
@@ -17,7 +18,7 @@ class SubstratesBuilder(Builder):
         materials: Store,
         substrates: Store,
         elasticity: Store,
-        query: Optional[Dict] = None,
+        query: dict | None = None,
         **kwargs,
     ):
         """
@@ -47,7 +48,7 @@ class SubstratesBuilder(Builder):
             **kwargs,
         )
 
-    def prechunk(self, number_splits: int) -> Iterable[Dict]:  # pragma: no cover
+    def prechunk(self, number_splits: int) -> Iterable[dict]:  # pragma: no cover
         to_process_mat_ids = self._find_to_process()
 
         return [
@@ -107,7 +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/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/materials/thermo.py

@@ -1,8 +1,9 @@
-from math import ceil
+from __future__ import annotations
+
 import warnings
-from itertools import chain
-from typing import Dict, Iterator, List, Optional, Set
 from datetime import datetime
+from itertools import chain
+from math import ceil
 
 from maggma.core import Builder, Store
 from maggma.stores import S3Store
@@ -12,18 +13,23 @@ from pymatgen.analysis.phase_diagram import PhaseDiagramError
 from pymatgen.entries.computed_entries import ComputedStructureEntry
 
 from emmet.builders.utils import HiddenPrints
-from emmet.core.thermo import ThermoDoc, PhaseDiagramDoc
+from emmet.core.thermo import PhaseDiagramDoc, ThermoDoc
 from emmet.core.utils import jsanitize
 
+from typing import TYPE_CHECKING
+
+if TYPE_CHECKING:
+    from collections.abc import Iterator
+
 
 class ThermoBuilder(Builder):
     def __init__(
         self,
         thermo: Store,
         corrected_entries: Store,
-        phase_diagram: Optional[Store] = None,
-        query: Optional[Dict] = None,
-        num_phase_diagram_eles: Optional[int] = None,
+        phase_diagram: Store | None = None,
+        query: dict | None = None,
+        num_phase_diagram_eles: int | None = None,
         chunk_size: int = 1000,
         **kwargs,
     ):
@@ -49,7 +55,7 @@ class ThermoBuilder(Builder):
         self.phase_diagram = phase_diagram
         self.num_phase_diagram_eles = num_phase_diagram_eles
         self.chunk_size = chunk_size
-        self._completed_tasks: Set[str] = set()
+        self._completed_tasks: set[str] = set()
 
         if self.thermo.key != "thermo_id":
             warnings.warn(
@@ -111,7 +117,7 @@ class ThermoBuilder(Builder):
             coll.ensure_index("chemsys")
             coll.ensure_index("phase_diagram_id")
 
-    def prechunk(self, number_splits: int) -> Iterator[Dict]:  # pragma: no cover
+    def prechunk(self, number_splits: int) -> Iterator[dict]:  # pragma: no cover
         to_process_chemsys = self._get_chemsys_to_process()
 
         N = ceil(len(to_process_chemsys) / number_splits)
@@ -119,7 +125,7 @@ class ThermoBuilder(Builder):
         for chemsys_chunk in grouper(to_process_chemsys, N):
             yield {"query": {"chemsys": {"$in": list(chemsys_chunk)}}}
 
-    def get_items(self) -> Iterator[List[Dict]]:
+    def get_items(self) -> Iterator[list[dict]]:
         """
         Gets whole chemical systems of entries to process
         """
@@ -224,7 +230,7 @@ class ThermoBuilder(Builder):
         """
         Inserts the thermo and phase diagram docs into the thermo collection
         Args:
-            items ([[tuple(List[dict],List[dict])]]): a list of a list of thermo and phase diagram dict pairs to update
+            items ([[tuple(list[dict],list[dict])]]): a list of a list of thermo and phase diagram dict pairs to update
         """
 
         thermo_docs = [pair[0] for pair_list in items for pair in pair_list]

emmet/builders/matscholar/missing_compositions.py

@@ -1,13 +1,17 @@
-from itertools import combinations
 import itertools
+from itertools import combinations
 from math import ceil
-from typing import Dict, List, Iterator, Optional
 
 from maggma.core import Builder
-from maggma.stores import S3Store, MongoURIStore, MongoStore
+from maggma.stores import MongoStore, MongoURIStore, S3Store
 from maggma.utils import grouper
 from pymatgen.core import Composition, Element
 
+from typing import TYPE_CHECKING
+
+if TYPE_CHECKING:
+    from collections.abc import Iterator
+
 
 class MissingCompositionsBuilder(Builder):
     """
@@ -21,7 +25,7 @@ class MissingCompositionsBuilder(Builder):
         phase_diagram: S3Store,
         mpcontribs: MongoURIStore,
         missing_compositions: MongoStore,
-        query: Optional[Dict] = None,
+        query: dict | None = None,
         **kwargs,
     ):
         """
@@ -47,7 +51,7 @@ class MissingCompositionsBuilder(Builder):
             **kwargs,
         )
 
-    def prechunk(self, number_splits: int) -> Iterator[Dict]:  # pragma: no cover
+    def prechunk(self, number_splits: int) -> Iterator[dict]:  # pragma: no cover
         """
         Prechunk method to perform chunking by the key field
         """
@@ -61,7 +65,7 @@ class MissingCompositionsBuilder(Builder):
         for split in grouper(keys, N):
             yield {"query": {self.phase_diagram.key: {"$in": list(split)}}}
 
-    def get_items(self) -> Iterator[Dict]:
+    def get_items(self) -> Iterator[dict]:
         """
         Returns all chemical systems (combinations of elements)
         to process.
@@ -112,7 +116,7 @@ class MissingCompositionsBuilder(Builder):
                 self.logger.error(f"Erro looking for phase diagram for {sys}: {ex}")
                 continue
 
-    def process_item(self, item: Dict) -> Dict:
+    def process_item(self, item: dict) -> dict:
         """
         Processes a chemical system and finds missing c
         ompositions for that system.
@@ -195,7 +199,7 @@ class MissingCompositionsBuilder(Builder):
         else:
             self.logger.info("No items to update")
 
-    def _get_entries_in_chemsys(self, chemsys) -> List:
+    def _get_entries_in_chemsys(self, chemsys) -> list:
         """Queries the MPContribs Store for entries in a chemical system."""
         # get sub-systems
         chemsys_subsystems = []

emmet/builders/mobility/migration_graph.py

@@ -1,10 +1,10 @@
 from maggma.builders.map_builder import MapBuilder
 from maggma.stores import MongoStore
-from typing import Tuple
-from emmet.core.mobility.migrationgraph import MigrationGraphDoc
-from emmet.builders.utils import get_hop_cutoff
-from pymatgen.apps.battery.insertion_battery import InsertionElectrode
 from pymatgen.analysis.diffusion.neb.full_path_mapper import MigrationGraph
+from pymatgen.apps.battery.insertion_battery import InsertionElectrode
+
+from emmet.builders.utils import get_hop_cutoff
+from emmet.core.mobility.migrationgraph import MigrationGraphDoc
 from emmet.core.utils import jsanitize
 
 
@@ -18,7 +18,7 @@ class MigrationGraphBuilder(MapBuilder):
         max_hop_distance: float = 7,
         populate_sc_fields: bool = True,
         min_length_sc: float = 8,
-        minmax_num_atoms: Tuple[int, int] = (80, 120),
+        minmax_num_atoms: tuple[int, int] = (80, 120),
         ltol: float = 0.2,
         stol: float = 0.3,
         angle_tol: float = 5,

emmet/builders/settings.py

@@ -1,14 +1,13 @@
 """
 Settings for defaults in the build pipelines for the Materials Project
 """
-from typing import List
 
 from pydantic.fields import Field
 
 from emmet.core.provenance import Author, History
+from emmet.core.qchem.calc_types import TaskType as QChemTaskType
 from emmet.core.settings import EmmetSettings
 from emmet.core.vasp.calc_types import TaskType as VaspTaskType
-from emmet.core.qchem.calc_types import TaskType as QChemTaskType
 
 
 class EmmetBuildSettings(EmmetSettings):
@@ -18,35 +17,40 @@ class EmmetBuildSettings(EmmetSettings):
     EMMET_CONFIG_FILE to point to the json with emmet settings
     """
 
-    BUILD_TAGS: List[str] = Field(
+    BUILD_TAGS: list[str] = Field(
         [], description="Tags for calculations to build materials"
     )
-    EXCLUDED_TAGS: List[str] = Field(
+    EXCLUDED_TAGS: list[str] = Field(
         [],
         description="Tags to exclude from materials",
     )
 
-    DEPRECATED_TAGS: List[str] = Field(
+    DEPRECATED_TAGS: list[str] = Field(
         [], description="Tags for calculations to deprecate"
     )
 
-    NON_COMMERCIAL_TAGS: List[str] = Field(
+    NON_COMMERCIAL_TAGS: list[str] = Field(
         [], description="Tages for which to add BY-NC as license data in builder_meta"
     )
 
-    VASP_ALLOWED_VASP_TYPES: List[VaspTaskType] = Field(
-        [t.value for t in VaspTaskType],
+    VASP_ALLOWED_VASP_TYPES: list[VaspTaskType] = Field(
+        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",
-        ],
+    QCHEM_ALLOWED_TASK_TYPES: list[QChemTaskType] = Field(
+        list(
+            map(
+                QChemTaskType,
+                [
+                    "Single Point",
+                    "Force",
+                    "Geometry Optimization",
+                    "Frequency Analysis",
+                    "Frequency Flattening Geometry Optimization",
+                ],
+            )
+        ),
         description="Allowed task_types to build molecules from",
     )
 
@@ -71,7 +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/utils.py

@@ -6,8 +6,6 @@ import sys
 from gzip import GzipFile
 from io import BytesIO
 from itertools import chain, combinations
-from pathlib import Path
-from typing import Any, Literal, Optional, Set, Union
 
 import orjson
 from botocore.exceptions import ClientError
@@ -16,10 +14,17 @@ 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
+
+if TYPE_CHECKING:
+    from typing import Any, Literal
+
 
-def maximal_spanning_non_intersecting_subsets(sets) -> Set[Set]:
+def maximal_spanning_non_intersecting_subsets(sets) -> set[set[Any]]:
     """
     Finds the maximal spanning non intersecting subsets of a group of sets
     This is usefull for parsing out the sandboxes and figuring out how to group
@@ -47,7 +52,7 @@ def maximal_spanning_non_intersecting_subsets(sets) -> Set[Set]:
     return set(to_return_subsets)
 
 
-def chemsys_permutations(chemsys) -> Set:
+def chemsys_permutations(chemsys) -> set[str]:
     # Function to get all relevant chemical subsystems
     # e.g. for Li-Mn-O returns Li, Li-Mn, Li-Mn-O, Li-O, Mn, Mn-O, O
     elements = chemsys.split("-")
@@ -65,7 +70,7 @@ def get_hop_cutoff(
     algorithm: str = "min_distance",
     min_hop_distance: float = 1,
     max_hop_distance: float = 7,
-) -> Union[float, None]:
+) -> float | None:
     """
     A function to get an appropriate hop distance cutoff for a given migration
     graph structure which can be used for MigrationGraph.with_distance()
@@ -165,7 +170,7 @@ def query_open_data(
     key: str,
     monty_decode: bool = True,
     s3_resource: Any = None,
-) -> Union[dict, None]:
+) -> dict | None:
     """Query a Materials Project AWS S3 Open Data bucket directly with boto3
 
     Args:
@@ -173,7 +178,7 @@ def query_open_data(
         prefix (str): Full set of file prefixes
         key (str): Key for file
         monty_decode (bool): Whether to monty decode or keep as dictionary. Defaults to True.
-        s3_resource (Optional[Any]): S3 resource. One will be instantiated if none are provided
+        s3_resource (Any | None): S3 resource. One will be instantiated if none are provided
 
     Returns:
         dict: MontyDecoded data or None
@@ -222,7 +227,7 @@ class HiddenPrints:
 
 def get_potcar_stats(
     method: Literal["potcar", "pymatgen", "stored"] = "potcar",
-    path_to_stored_stats: Optional[Union[str, os.PathLike, Path]] = None,
+    path_to_stored_stats: FSPathType | None = None,
 ) -> dict[str, Any]:
     """
     Get the POTCAR stats used in MP calculations to validate POTCARs.
@@ -237,8 +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/vasp/materials.py

@@ -1,17 +1,23 @@
+from __future__ import annotations
+
 from datetime import datetime
 from itertools import chain
 from math import ceil
-from typing import Dict, Iterable, Iterator, List, Optional, Union
 
 from maggma.builders import Builder
 from maggma.stores import Store
 from maggma.utils import grouper
 
 from emmet.builders.settings import EmmetBuildSettings
+from emmet.core.tasks import TaskDoc
 from emmet.core.utils import group_structures, jsanitize, undeform_structure
 from emmet.core.vasp.calc_types import TaskType
 from emmet.core.vasp.material import MaterialsDoc
-from emmet.core.tasks import TaskDoc
+
+from typing import TYPE_CHECKING
+
+if TYPE_CHECKING:
+    from collections.abc import Iterable, Iterator
 
 __author__ = "Shyam Dwaraknath <shyamd@lbl.gov>"
 
@@ -38,9 +44,9 @@ class MaterialsBuilder(Builder):
         self,
         tasks: Store,
         materials: Store,
-        task_validation: Optional[Store] = None,
-        query: Optional[Dict] = None,
-        settings: Optional[EmmetBuildSettings] = None,
+        task_validation: Store | None = None,
+        query: dict | None = None,
+        settings: EmmetBuildSettings | None = None,
         **kwargs,
     ):
         """
@@ -84,7 +90,7 @@ class MaterialsBuilder(Builder):
             self.task_validation.ensure_index("task_id")
             self.task_validation.ensure_index("valid")
 
-    def prechunk(self, number_splits: int) -> Iterable[Dict]:  # pragma: no cover
+    def prechunk(self, number_splits: int) -> Iterable[dict]:  # pragma: no cover
         """Prechunk the materials builder for distributed computation"""
         temp_query = dict(self.query)
         temp_query["state"] = "successful"
@@ -114,7 +120,7 @@ class MaterialsBuilder(Builder):
         for formula_chunk in grouper(to_process_forms, N):
             yield {"query": {"formula_pretty": {"$in": list(formula_chunk)}}}
 
-    def get_items(self) -> Iterator[List[Dict]]:
+    def get_items(self) -> Iterator[list[dict]]:
         """
         Gets all items to process into materials documents.
         This does no datetime checking; relying on whether
@@ -186,6 +192,7 @@ class MaterialsBuilder(Builder):
             # needed for run_type and task_type
             "calcs_reversed.input.parameters",
             "calcs_reversed.input.incar",
+            "calcs_reversed.run_type",
             "orig_inputs",
             "input.structure",
             # needed for entry from task_doc
@@ -212,7 +219,7 @@ class MaterialsBuilder(Builder):
 
             yield tasks
 
-    def process_item(self, items: List[Dict]) -> List[Dict]:
+    def process_item(self, items: list[dict]) -> list[dict]:
         """
         Process the tasks into a list of materials
 
@@ -238,9 +245,11 @@ class MaterialsBuilder(Builder):
         grouped_tasks = self.filter_and_group_tasks(tasks, task_transformations)
         materials = []
         for group in grouped_tasks:
+            # commercial_license == True means that the default CC-BY license is applied
+            # commercial_license == False means that a CC-BY-NC license is applied
             commercial_license = True
             for task_doc in group:
-                if set(task_doc.tags).intersection(
+                if task_doc.tags and set(task_doc.tags).intersection(
                     set(self.settings.NON_COMMERCIAL_TAGS)
                 ):
                     commercial_license = False
@@ -270,7 +279,7 @@ class MaterialsBuilder(Builder):
 
         return jsanitize([mat.model_dump() for mat in materials], allow_bson=True)
 
-    def update_targets(self, items: List[List[Dict]]):
+    def update_targets(self, items: list[list[dict]]):
         """
         Inserts the new task_types into the task_types collection
 
@@ -294,8 +303,8 @@ class MaterialsBuilder(Builder):
             self.logger.info("No items to update")
 
     def filter_and_group_tasks(
-        self, tasks: List[TaskDoc], task_transformations: List[Union[Dict, None]]
-    ) -> Iterator[List[TaskDoc]]:
+        self, tasks: list[TaskDoc], task_transformations: list[dict | None]
+    ) -> Iterator[list[TaskDoc]]:
         """
         Groups tasks by structure matching
         """
@@ -317,18 +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/vasp/task_validator.py

@@ -1,13 +1,12 @@
-from typing import Dict, Optional
-
 from maggma.builders import MapBuilder
 from maggma.core import Store
 
 from emmet.builders.settings import EmmetBuildSettings
 from emmet.builders.utils import get_potcar_stats
 from emmet.core.tasks import TaskDoc
+from emmet.core.types.enums import DeprecationMessage
 from emmet.core.vasp.calc_types.enums import CalcType
-from emmet.core.vasp.validation import DeprecationMessage, ValidationDoc
+from emmet.core.vasp.validation_legacy import ValidationDoc
 
 
 class TaskValidator(MapBuilder):
@@ -15,9 +14,9 @@ class TaskValidator(MapBuilder):
         self,
         tasks: Store,
         task_validation: Store,
-        potcar_stats: Optional[Dict[CalcType, Dict[str, str]]] = None,
-        settings: Optional[EmmetBuildSettings] = None,
-        query: Optional[Dict] = None,
+        potcar_stats: dict[CalcType, dict[str, str]] | None = None,
+        settings: EmmetBuildSettings | None = None,
+        query: dict | None = None,
         **kwargs,
     ):
         """
@@ -76,10 +75,15 @@ class TaskValidator(MapBuilder):
             potcar_stats=self.potcar_stats,
         )
 
-        bad_tags = list(set(task_doc.tags).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
-            validation_doc.reasons.append(DeprecationMessage.MANUAL)
+        if task_doc.tags:
+            bad_tags = list(
+                set(task_doc.tags).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
+                validation_doc.reasons.append(DeprecationMessage.MANUAL)
 
         return validation_doc

{emmet_builders-0.84.2.dist-info → emmet_builders-0.86.0.dist-info}/METADATA

@@ -1,38 +1,21 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.2
+Version: 0.86.0
 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
-Platform: UNKNOWN
-Requires-Python: >=3.9
-Description-Content-Type: text/markdown
-Requires-Dist: emmet-core[all]
+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: >=3.11
+Requires-Dist: emmet-core[all]>=0.85
 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
-Provides-Extra: docs
-Requires-Dist: mkdocs; extra == "docs"
-Requires-Dist: mkdocs-material<8.3; extra == "docs"
-Requires-Dist: mkdocs-material-extensions; extra == "docs"
-Requires-Dist: mkdocs-minify-plugin; extra == "docs"
-Requires-Dist: mkdocstrings; extra == "docs"
-Requires-Dist: mkdocs-awesome-pages-plugin; extra == "docs"
-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"
+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"
@@ -41,12 +24,14 @@ Requires-Dist: mypy-extensions; extra == "test"
 Requires-Dist: types-setuptools; extra == "test"
 Requires-Dist: types-requests; extra == "test"
 Requires-Dist: wincertstore; extra == "test"
-
-# ![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.
-
-
+Provides-Extra: docs
+Requires-Dist: mkdocs; extra == "docs"
+Requires-Dist: mkdocs-material<8.3; extra == "docs"
+Requires-Dist: mkdocs-material-extensions; extra == "docs"
+Requires-Dist: mkdocs-minify-plugin; extra == "docs"
+Requires-Dist: mkdocstrings; extra == "docs"
+Requires-Dist: mkdocs-awesome-pages-plugin; extra == "docs"
+Requires-Dist: mkdocs-markdownextradata-plugin; extra == "docs"
+Requires-Dist: mkdocstrings[python]; extra == "docs"
+Requires-Dist: livereload; extra == "docs"
+Requires-Dist: jinja2; extra == "docs"