Merge pull request #220 from materialsproject/fix-builders

Add Deprecated Materials to MaterialsDoc construction

emmet-builders/emmet/builders/vasp/materials.py

@@ -230,6 +230,8 @@ def process_item(self, items: List[Dict]) -> List[Dict]:
                     f"No valid ids found among ids {failed_ids}. This can be the case if the required "
                     "calculation types are missing from your tasks database."
                 )
+                materials.append(MaterialsDoc.construct_deprecated_material(tasks))
+
         self.logger.debug(f"Produced {len(materials)} materials for {formula}")
 
         return jsanitize([mat.dict() for mat in materials], allow_bson=True)

emmet-builders/emmet/builders/vasp/thermo.py

@@ -115,7 +115,9 @@ def get_items(self) -> Iterator[List[Dict]]:
 
         # Yield the chemical systems in order of increasing size
         # Will build them in a similar manner to fast Pourbaix
-        for chemsys in sorted(to_process_chemsys, key=lambda x: len(x.split("-"))):
+        for chemsys in sorted(
+            to_process_chemsys, key=lambda x: len(x.split("-")), reverse=True
+        ):
             entries = self.get_entries(chemsys)
             yield entries
 

emmet-core/emmet/core/vasp/material.py

@@ -165,3 +165,61 @@ def _structure_eval(task: TaskDocument):
             origins=origins,
             entries=entries,
         )
+
+    @classmethod
+    def construct_deprecated_material(
+        cls,
+        task_group: List[TaskDocument],
+    ) -> "MaterialsDoc":
+        """
+        Converts a group of tasks into a deprecated material
+
+        Args:
+            task_group: List of task document
+        """
+        if len(task_group) == 0:
+            raise Exception("Must have more than one task in the group.")
+
+        # Metadata
+        last_updated = max(task.last_updated for task in task_group)
+        created_at = min(task.completed_at for task in task_group)
+        task_ids = list({task.task_id for task in task_group})
+
+        deprecated_tasks = {task.task_id for task in task_group}
+        run_types = {task.task_id: task.run_type for task in task_group}
+        task_types = {task.task_id: task.task_type for task in task_group}
+        calc_types = {task.task_id: task.calc_type for task in task_group}
+
+        # Material ID
+        material_id = min([task.task_id for task in task_group])
+
+        # Choose any random structure for metadata
+        structure = SpacegroupAnalyzer(
+            task_group[0].output.structure, symprec=0.1
+        ).get_conventional_standard_structure()
+
+        # Initial Structures
+        initial_structures = [task.input.structure for task in task_group]
+        sm = StructureMatcher(
+            ltol=0.1, stol=0.1, angle_tol=0.1, scale=False, attempt_supercell=False
+        )
+        initial_structures = [
+            group[0] for group in sm.group_structures(initial_structures)
+        ]
+
+        # Deprecated
+        deprecated = True
+
+        return cls.from_structure(
+            structure=structure,
+            material_id=material_id,
+            last_updated=last_updated,
+            created_at=created_at,
+            task_ids=task_ids,
+            calc_types=calc_types,
+            run_types=run_types,
+            task_types=task_types,
+            initial_structures=initial_structures,
+            deprecated=deprecated,
+            deprecated_tasks=deprecated_tasks,
+        )

tests/emmet-core/vasp/test_materials.py

@@ -32,5 +32,18 @@ def test_make_mat(test_tasks):
         MaterialsDoc.from_tasks(bad_task_group, use_statics=False)
 
 
+def test_make_deprecated_mat(test_tasks):
+    bad_task_group = [
+        task for task in test_tasks if task.task_type != TaskType.Structure_Optimization
+    ]
+
+    material = MaterialsDoc.construct_deprecated_material(bad_task_group)
+
+    assert material.deprecated
+    assert material.formula_pretty == "Si"
+    assert len(material.task_ids) == 3
+    assert material.entries is None
+
+
 def test_schema():
     MaterialsDoc.schema()