Flesh out es tests more

emmet-core/emmet/core/electronic_structure.py

@@ -398,6 +398,7 @@ def from_bsdos(  # type: ignore[override]
             summary_vbm = dos_vbm
             summary_efermi = dos_efermi
             summary_magnetic_ordering = dos_mag_ordering
+            is_metal = True if np.isclose(dos_gap, 0.0, atol=0.01, rtol=0) else False
 
         return cls.from_structure(
             material_id=MPID(material_id),

tests/emmet-builders/test_electronic_structure.py

@@ -10,7 +10,9 @@
 
 @pytest.fixture(scope="session")
 def tasks_store(test_dir):
-    return JSONStore(test_dir / "es_task_docs.json.gz", key="task_id")
+    return JSONStore(
+        test_dir / "electronic_structure/es_task_docs.json.gz", key="task_id"
+    )
 
 
 @pytest.fixture(scope="session")
@@ -28,12 +30,16 @@ def electronic_structure_store():
 
 @pytest.fixture
 def bandstructure_fs(test_dir):
-    return JSONStore(test_dir / "es_bs_objs.json.gz", key="task_id")
+    return JSONStore(
+        test_dir / "electronic_structure/es_bs_objs.json.gz", key="task_id"
+    )
 
 
 @pytest.fixture
 def dos_fs(test_dir):
-    return JSONStore(test_dir / "es_dos_objs.json.gz", key="task_id")
+    return JSONStore(
+        test_dir / "electronic_structure/es_dos_objs.json.gz", key="task_id"
+    )
 
 
 def test_electronic_structure_builder(

tests/emmet-core/test_electronic_structure.py

@@ -1,5 +1,8 @@
 import pytest
 from monty.serialization import loadfn
+from maggma.stores import JSONStore
+from pymatgen.electronic_structure.bandstructure import BandStructureSymmLine
+from pymatgen.electronic_structure.dos import CompleteDos
 
 from emmet.core.electronic_structure import ElectronicStructureDoc
 
@@ -9,7 +12,7 @@ def structure(test_dir):
     """
     Fe (mp-13) structure with correct magmoms
     """
-    structure = loadfn(test_dir / "Fe_structure.json")
+    structure = loadfn(test_dir / "electronic_structure/Fe_structure.json")
     return structure
 
 
@@ -18,7 +21,7 @@ def bandstructure(test_dir):
     """
     Fe (mp-13) line-mode band structure
     """
-    bs = loadfn(test_dir / "Fe_bs.json")
+    bs = loadfn(test_dir / "electronic_structure/Fe_bs.json")
     return bs
 
 
@@ -27,11 +30,11 @@ def dos(test_dir):
     """
     Fe (mp-13) dos
     """
-    dos = loadfn(test_dir / "Fe_dos.json")
+    dos = loadfn(test_dir / "electronic_structure/Fe_dos.json")
     return dos
 
 
-def test_from_bsdos(bandstructure, dos, structure):
+def test_from_bsdos_1(bandstructure, dos, structure):
 
     es_doc = ElectronicStructureDoc.from_bsdos(
         material_id="mp-13",
@@ -55,3 +58,50 @@ def test_from_bsdos(bandstructure, dos, structure):
     assert es_doc.bandstructure.setyawan_curtarolo.band_gap == 0.0
     assert es_doc.bandstructure.setyawan_curtarolo.efermi == 5.18804178
     assert es_doc.bandstructure.setyawan_curtarolo.nbands == 96.0
+
+
+@pytest.fixture
+def bandstructure_fs(test_dir):
+    return JSONStore(
+        test_dir / "electronic_structure/es_bs_objs.json.gz", key="task_id"
+    )
+
+
+@pytest.fixture
+def dos_fs(test_dir):
+    return JSONStore(
+        test_dir / "electronic_structure/es_dos_objs.json.gz", key="task_id"
+    )
+
+
+def test_from_bsdos_2(bandstructure_fs, dos_fs):
+
+    dos_fs.connect()
+    bandstructure_fs.connect()
+
+    dos = CompleteDos.from_dict(dos_fs.query_one({"task_id": "mp-823888"})["data"])
+    bs = BandStructureSymmLine.from_dict(
+        bandstructure_fs.query_one({"task_id": "mp-1612487"})["data"]
+    )
+
+    es_doc = ElectronicStructureDoc.from_bsdos(
+        material_id="mp-25375",
+        dos={"mp-823888": dos},
+        is_gap_direct=False,
+        is_metal=True,
+        setyawan_curtarolo={"mp-1612487": bs},
+    )
+
+    assert str(es_doc.material_id) == "mp-25375"
+    assert es_doc.band_gap == 0.0
+    assert es_doc.cbm == 2.7102
+    assert es_doc.vbm == 2.9396
+    assert es_doc.efermi == 2.75448867
+    assert es_doc.is_gap_direct is False
+    assert es_doc.is_metal is True
+    assert str(es_doc.magnetic_ordering) == "Ordering.NM"
+
+    assert str(es_doc.bandstructure.setyawan_curtarolo.task_id) == "mp-1612487"
+    assert es_doc.bandstructure.setyawan_curtarolo.band_gap == 1.9916
+    assert es_doc.bandstructure.setyawan_curtarolo.efermi == 2.49084067
+    assert es_doc.bandstructure.setyawan_curtarolo.nbands == 64.0