Merge pull request #971 from esoteric-ephemera/taskdoc

TaskDoc refactor
materialsproject · May 21, 2024 · ec4d0b5 · ec4d0b5
2 parents d9d7d21 + f717131
commit ec4d0b5
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Showing 21 changed files with 213 additions and 71 deletions.
diff --git a/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt
@@ -336,7 +336,7 @@ pygments==2.18.0
     # via
     #   mkdocs-material
     #   rich
-pymatgen==2024.5.1
+pymatgen==2024.4.13
     # via
     #   emmet-core
     #   pymatgen-analysis-alloys

diff --git a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt
@@ -331,7 +331,7 @@ pygments==2.18.0
     # via
     #   mkdocs-material
     #   rich
-pymatgen==2024.5.1
+pymatgen==2024.4.13
     # via
     #   emmet-core
     #   pymatgen-analysis-alloys

diff --git a/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt
@@ -346,7 +346,7 @@ pygments==2.18.0
     # via
     #   mkdocs-material
     #   rich
-pymatgen==2024.5.1
+pymatgen==2024.4.13
     # via
     #   emmet-core
     #   pymatgen-analysis-alloys

diff --git a/emmet-builders/emmet/builders/vasp/materials.py b/emmet-builders/emmet/builders/vasp/materials.py
@@ -11,7 +11,7 @@
 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 <[email protected]>"
 
@@ -176,7 +176,7 @@ def get_items(self) -> Iterator[List[Dict]]:
             invalid_ids = set()
 
         projected_fields = [
-            "last_updated",
+            # "last_updated",
             "completed_at",
             "task_id",
             "formula_pretty",
@@ -190,9 +190,11 @@ def get_items(self) -> Iterator[List[Dict]]:
             "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 @@ def process_item(self, items: List[Dict]) -> List[Dict]:
                 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 @@ def update_targets(self, items: List[List[Dict]]):
             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
         """

diff --git a/emmet-builders/emmet/builders/vasp/task_validator.py b/emmet-builders/emmet/builders/vasp/task_validator.py
@@ -5,8 +5,8 @@
 
 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 @@ def __init__(
         # 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 @@ def unary_function(self, item):
         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,

diff --git a/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt
@@ -440,7 +440,7 @@ pygments==2.18.0
     # via
     #   mkdocs-material
     #   rich
-pymatgen==2024.5.1
+pymatgen==2024.4.13
     # via
     #   chgnet
     #   emmet-core

diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt
@@ -434,7 +434,7 @@ pygments==2.18.0
     # via
     #   mkdocs-material
     #   rich
-pymatgen==2024.5.1
+pymatgen==2024.4.13
     # via
     #   chgnet
     #   emmet-core

diff --git a/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt
@@ -452,7 +452,7 @@ pygments==2.18.0
     # via
     #   mkdocs-material
     #   rich
-pymatgen==2024.5.1
+pymatgen==2024.4.13
     # via
     #   chgnet
     #   emmet-core

diff --git a/emmet-builders/tests/test_corrected_entries_thermo.py b/emmet-builders/tests/test_corrected_entries_thermo.py
@@ -34,7 +34,7 @@ def thermo_store():
 
 @pytest.fixture
 def phase_diagram_store():
-    return MemoryStore(key="chemsys")
+    return MemoryStore(key="phase_diagram_id")
 
 
 def test_corrected_entries_builder(corrected_entries_store, materials_store):

diff --git a/emmet-core/emmet/core/base.py b/emmet-core/emmet/core/base.py
@@ -11,6 +11,7 @@
 
 from emmet.core import __version__
 from emmet.core.common import convert_datetime
+from emmet.core.utils import utcnow
 
 T = TypeVar("T", bound="EmmetBaseModel")
 
@@ -34,7 +35,7 @@ class EmmetMeta(BaseModel):
     )
 
     build_date: Optional[datetime] = Field(  # type: ignore
-        default_factory=datetime.utcnow,
+        default_factory=utcnow,
         description="The build date for this document.",
     )