emmet-builders 0.84.10rc1__tar.gz → 0.84.10rc2__tar.gz

{emmet_builders-0.84.10rc1/emmet_builders.egg-info → emmet_builders-0.84.10rc2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.10rc1
+Version: 0.84.10rc2
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.10rc1 → emmet_builders-0.84.10rc2}/emmet/builders/materials/elasticity.py

@@ -30,7 +30,6 @@ 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.utils import jsanitize
 from emmet.core.vasp.calc_types import CalcType
 
@@ -40,6 +39,8 @@ if TYPE_CHECKING:
     from collections.abc import Generator
     from typing import Any
 
+    from emmet.core.mpid import AlphaID, MPID
+
 
 class ElasticityBuilder(Builder):
     def __init__(
@@ -136,7 +137,7 @@ class ElasticityBuilder(Builder):
             yield material_id, calc_types, tasks
 
     def process_item(
-        self, item: tuple[MPID, dict[str, str], list[dict]]
+        self, item: tuple[MPID | AlphaID, dict[str, str], list[dict]]
     ) -> dict | None:
         """
         Process all tasks belong to the same material into an elasticity doc.

{emmet_builders-0.84.10rc1 → emmet_builders-0.84.10rc2}/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-0.84.10rc2}/emmet/builders/materials/summary.py

@@ -3,7 +3,7 @@ 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
@@ -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-0.84.10rc2/emmet_builders.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.10rc1
+Version: 0.84.10rc2
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.10rc1 → emmet_builders-0.84.10rc2}/emmet_builders.egg-info/SOURCES.txt

@@ -1,4 +1,5 @@
 MANIFEST.in
+pyproject.toml
 setup.py
 emmet/builders/__init__.py
 emmet/builders/settings.py

emmet_builders-0.84.10rc2/pyproject.toml

@@ -0,0 +1,7 @@
+[build-system]
+requires = ["setuptools>=80.0.0","setuptools-scm>=8"]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools_scm]
+root = ".."
+relative_to = "__file__"

{emmet_builders-0.84.10rc1 → emmet_builders-0.84.10rc2}/setup.py

@@ -1,5 +1,13 @@
+import os
 from setuptools import find_namespace_packages, setup
 
+readme_path = os.path.join(os.path.dirname(__file__), "..", "README.md")
+if os.path.exists(readme_path):
+    with open(readme_path) as f:
+        long_description = f.read()
+else:
+    long_description = "Emmet Builders Library"
+
 setup(
     name="emmet-builders",
     use_scm_version={"root": "..", "relative_to": __file__},
@@ -7,7 +15,7 @@ setup(
     description="Builders for the Emmet Library",
     author="The Materials Project",
     author_email="feedback@materialsproject.org",
-    long_description=open("../README.md").read(),  # noqa: SIM115
+    long_description=long_description,  # noqa: SIM115
     long_description_content_type="text/markdown",
     url="https://github.com/materialsproject/emmet",
     packages=find_namespace_packages(include=["emmet.*"]),

{emmet_builders-0.84.10rc1 → emmet_builders-0.84.10rc2}/tests/test_absorption.py

@@ -10,7 +10,7 @@ from emmet.builders.vasp.materials import MaterialsBuilder
 
 @pytest.fixture(scope="session")
 def tasks_store(test_dir):
-    return JSONStore(test_dir / "sample_absorptions.json")
+    return JSONStore(test_dir / "sample_absorptions.json.gz")
 
 
 @pytest.fixture(scope="session")

{emmet_builders-0.84.10rc1 → emmet_builders-0.84.10rc2}/tests/test_chemenv.py

@@ -8,7 +8,7 @@ from emmet.builders.materials.oxidation_states import OxidationStatesBuilder
 
 @pytest.fixture(scope="session")
 def fake_materials(test_dir):
-    entries = JSONStore(test_dir / "LiTiO2_batt.json", key="entry_id")
+    entries = JSONStore(test_dir / "LiTiO2_batt.json.gz", key="entry_id")
     entries.connect()
 
     materials_store = MemoryStore(key="material_id")

{emmet_builders-0.84.10rc1 → emmet_builders-0.84.10rc2}/tests/test_magnetism.py

@@ -6,6 +6,7 @@ from monty.serialization import dumpfn, loadfn
 
 from emmet.builders.materials.magnetism import MagneticBuilder
 from emmet.builders.vasp.materials import MaterialsBuilder
+from emmet.core.mpid import AlphaID
 
 
 @pytest.fixture(scope="session")
@@ -42,11 +43,9 @@ def test_magnetism_builder(tasks_store, magnetism_store, materials_store):
         "mp-1867075": "FM",
     }
 
-    print(list([doc["material_id"] for doc in magnetism_store.query({})]))
-
-    for mpid in test_mpids:
-        doc = magnetism_store.query_one({"material_id": mpid})
-        assert doc["ordering"] == test_mpids[mpid]
+    for mpid, ordering in test_mpids.items():
+        doc = magnetism_store.query_one({"material_id": AlphaID(mpid).string})
+        assert doc["ordering"] == ordering
 
 
 def test_serialization(tmpdir):

{emmet_builders-0.84.10rc1 → emmet_builders-0.84.10rc2}/tests/test_oxidation.py

@@ -7,7 +7,7 @@ from emmet.builders.materials.oxidation_states import OxidationStatesBuilder
 
 @pytest.fixture(scope="session")
 def fake_materials(test_dir):
-    entries = JSONStore(test_dir / "LiTiO2_batt.json", key="entry_id")
+    entries = JSONStore(test_dir / "LiTiO2_batt.json.gz", key="entry_id")
     entries.connect()
 
     materials_store = MemoryStore(key="material_id")