emmet-builders 0.83.6rc0__py3-none-any.whl → 0.83.6rc3__py3-none-any.whl

emmet/builders/vasp/materials.py

@@ -11,7 +11,7 @@ from emmet.builders.settings import EmmetBuildSettings
 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.vasp.task_valid import TaskDocument
+from emmet.core.tasks import TaskDoc
 
 __author__ = "Shyam Dwaraknath <shyamd@lbl.gov>"
 
@@ -176,7 +176,7 @@ class MaterialsBuilder(Builder):
             invalid_ids = set()
 
         projected_fields = [
-            "last_updated",
+            # "last_updated",
             "completed_at",
             "task_id",
             "formula_pretty",
@@ -190,9 +190,11 @@ class MaterialsBuilder(Builder):
             "input.structure",
             # needed for entry from task_doc
             "output.energy",
+            "calcs_reversed.output.energy",
             "input.is_hubbard",
             "input.hubbards",
-            "input.potcar_spec",
+            "calcs_reversed.input.potcar_spec",
+            "calcs_reversed.output.structure",
             # needed for transform deformation structure back for grouping
             "transformations",
             # misc info for materials doc
@@ -222,7 +224,9 @@ class MaterialsBuilder(Builder):
                 were processed
         """
 
-        tasks = [TaskDocument(**task) for task in items]
+        tasks = [
+            TaskDoc(**task) for task in items
+        ]  # [TaskDoc(**task) for task in items]
         formula = tasks[0].formula_pretty
         task_ids = [task.task_id for task in tasks]
 
@@ -290,8 +294,8 @@ class MaterialsBuilder(Builder):
             self.logger.info("No items to update")
 
     def filter_and_group_tasks(
-        self, tasks: List[TaskDocument], task_transformations: List[Union[Dict, None]]
-    ) -> Iterator[List[TaskDocument]]:
+        self, tasks: List[TaskDoc], task_transformations: List[Union[Dict, None]]
+    ) -> Iterator[List[TaskDoc]]:
         """
         Groups tasks by structure matching
         """

emmet/builders/vasp/task_validator.py

@@ -5,8 +5,8 @@ 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.vasp.calc_types.enums import CalcType
-from emmet.core.vasp.task_valid import TaskDocument
 from emmet.core.vasp.validation import DeprecationMessage, ValidationDoc
 
 
@@ -39,7 +39,7 @@ class TaskValidator(MapBuilder):
         # Set up potcar cache if appropriate
         if self.settings.VASP_VALIDATE_POTCAR_STATS:
             if not self.potcar_stats:
-                self.potcar_stats = get_potcar_stats()
+                self.potcar_stats = get_potcar_stats(strict=False)
         else:
             self.potcar_stats = None
 
@@ -65,7 +65,7 @@ class TaskValidator(MapBuilder):
         Args:
             item (dict): a (projection of a) task doc
         """
-        task_doc = TaskDocument(**item)
+        task_doc = TaskDoc(**item)
         validation_doc = ValidationDoc.from_task_doc(
             task_doc=task_doc,
             kpts_tolerance=self.settings.VASP_KPTS_TOLERANCE,

{emmet_builders-0.83.6rc0.dist-info → emmet_builders-0.83.6rc3.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.83.6rc0
+Version: 0.83.6rc3
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.83.6rc0.dist-info → emmet_builders-0.83.6rc3.dist-info}/RECORD

@@ -43,9 +43,9 @@ emmet/builders/molecules/vibration.py,sha256=9LNeKh8BHck-ooW4XzAZAFeio2u6bDwdsUV
 emmet/builders/qchem/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 emmet/builders/qchem/molecules.py,sha256=CZyVQzjfb-_gAS997BFbd9xkKwvwPWrquNH0Aoy6oY8,26217
 emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-emmet/builders/vasp/materials.py,sha256=WVNNvY47tn5iyIXiAwt6JFE1oITjZ5mVYUYRR2_cEcE,12561
-emmet/builders/vasp/task_validator.py,sha256=otj94MwCDRedE0FaSoeuxUrXdMB56TpSK4hDTL_I5g8,2927
-emmet_builders-0.83.6rc0.dist-info/METADATA,sha256=A0jGv7bTV8FFS7InZr86rllpr_u0AtjiiW0iSs4F92E,1995
-emmet_builders-0.83.6rc0.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
-emmet_builders-0.83.6rc0.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
-emmet_builders-0.83.6rc0.dist-info/RECORD,,
+emmet/builders/vasp/materials.py,sha256=5bjP-W5-gmSjDzmcHdF7bviwgk4ywUceCL4FcF9Ya9c,12700
+emmet/builders/vasp/task_validator.py,sha256=ZSXqvYablV_p46d0YlvA4BUvP7Xf8Vn2aDOMDPXX9Cg,2919
+emmet_builders-0.83.6rc3.dist-info/METADATA,sha256=amQ6ljsZhplefXWurOCNvbcvQvp8eYb-iGh3oNu7dwM,1995
+emmet_builders-0.83.6rc3.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
+emmet_builders-0.83.6rc3.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
+emmet_builders-0.83.6rc3.dist-info/RECORD,,