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.",
  )