fixed validation and setting

materialsproject · Mar 3, 2021 · b123e8a · b123e8a
1 parent 30142b5
commit b123e8a
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Showing 4 changed files with 17 additions and 3 deletions.
diff --git a/emmet-builders/emmet/builders/vasp/materials.py b/emmet-builders/emmet/builders/vasp/materials.py
@@ -10,7 +10,9 @@
 from pymatgen.analysis.structure_matcher import ElementComparator, StructureMatcher
 
 from emmet.builders.utils import maximal_spanning_non_intersecting_subsets
-from emmet.core import SETTINGS
+
+# from emmet.core import SETTINGS
+from emmet.builders import SETTINGS
 from emmet.core.utils import group_structures, jsanitize
 from emmet.core.vasp.calc_types import TaskType
 from emmet.core.vasp.material import MaterialsDoc
@@ -49,6 +51,7 @@ def __init__(
         ltol: float = SETTINGS.LTOL,
         stol: float = SETTINGS.STOL,
         angle_tol: float = SETTINGS.ANGLE_TOL,
+        build_tags: List[str] = SETTINGS.BUILD_TAGS,
         **kwargs,
     ):
         """
@@ -75,6 +78,7 @@ def __init__(
 
         self._allowed_task_types = {TaskType(t) for t in self.allowed_task_types}
 
+        self.build_tags = build_tags if build_tags else []
         self.query = query if query else {}
         self.symprec = symprec
         self.ltol = ltol
@@ -132,6 +136,8 @@ def get_items(self) -> Iterator[List[Dict]]:
         # Get all processed tasks:
         temp_query = dict(self.query)
         temp_query["state"] = "successful"
+        if self.build_tags:
+            temp_query["tags"] = {"$in": self.build_tags}
 
         self.logger.info("Finding tasks to process")
         all_tasks = {
@@ -183,7 +189,6 @@ def get_items(self) -> Iterator[List[Dict]]:
         for formula in to_process_forms:
             tasks_query = dict(temp_query)
             tasks_query["formula_pretty"] = formula
-            tasks_query[""]
             tasks = list(
                 self.tasks.query(criteria=tasks_query, properties=projected_fields)
             )

diff --git a/emmet-builders/emmet/builders/vasp/task_validator.py b/emmet-builders/emmet/builders/vasp/task_validator.py
@@ -63,6 +63,7 @@ def unary_function(self, item):
             input_sets=self.settings.VASP_DEFAULT_INPUT_SETS,
             LDAU_fields=self.settings.VASP_CHECKED_LDAU_FIELDS,
             max_allowed_scf_gradient=self.settings.VASP_MAX_SCF_GRADIENT,
+            deprecated_tags=self.settings.DEPRECATED_TAGS,
         )
 
         bad_tags = list(set(task_doc.tags).intersection(self.settings.DEPRECATED_TAGS))

diff --git a/emmet-core/emmet/core/settings.py b/emmet-core/emmet/core/settings.py
@@ -76,11 +76,13 @@ class Config:
         extra = "ignore"
 
     @root_validator(pre=True)
-    def load_default_settings(cls, values):
+    def load_default_settings(cls, values: dict = None):
         """
         Loads settings from a root file if available and uses that as defaults in
         place of built in defaults
         """
+        if values is None:
+            values = dict()
         config_file_path: str = values.get("config_file", DEFAULT_CONFIG_FILE_PATH)
 
         new_values = {}

diff --git a/emmet-core/emmet/core/vasp/validation.py b/emmet-core/emmet/core/vasp/validation.py
@@ -5,6 +5,7 @@
 from pydantic import BaseModel, Field, PyObject
 from pymatgen.core import Structure
 
+from emmet.builders import EmmetBuildSettings
 from emmet.core import SETTINGS
 from emmet.core.mpid import MPID
 from emmet.core.utils import DocEnum
@@ -56,6 +57,7 @@ def from_task_doc(
         input_sets: Dict[str, PyObject] = SETTINGS.VASP_DEFAULT_INPUT_SETS,
         LDAU_fields: List[str] = SETTINGS.VASP_CHECKED_LDAU_FIELDS,
         max_allowed_scf_gradient: float = SETTINGS.VASP_MAX_SCF_GRADIENT,
+        deprecated_tags: List["str"] = None,
     ) -> "ValidationDoc":
         """
         Determines if a calculation is valid based on expected input parameters from a pymatgen inputset
@@ -73,6 +75,7 @@ def from_task_doc(
 
         reasons = []
         data = {}
+        dep_tags_ = [] if deprecated_tags is None else deprecated_tags
 
         if task_type in input_sets:
             valid_input_set = input_sets[task_type](structure)
@@ -133,6 +136,9 @@ def from_task_doc(
             if max_gradient > max_allowed_scf_gradient:
                 reasons.append(DeprecationMessage.MAX_SCF)
 
+        if set(task_doc.tags) | set(dep_tags_):
+            reasons.append(DeprecationMessage.MANUAL)
+
         doc = ValidationDoc(
             task_id=task_doc.task_id,
             task_type=task_doc.task_type,