use builder settings

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

@@ -13,6 +13,7 @@
 
 # from emmet.core import SETTINGS
 from emmet.builders import SETTINGS
+from emmet.builders.settings import EmmetBuildSettings
 from emmet.core.utils import group_structures, jsanitize
 from emmet.core.vasp.calc_types import TaskType
 from emmet.core.vasp.material import MaterialsDoc
@@ -46,12 +47,7 @@ def __init__(
         materials: Store,
         task_validation: Optional[Store] = None,
         query: Optional[Dict] = None,
-        allowed_task_types: Optional[List[str]] = None,
-        symprec: float = SETTINGS.SYMPREC,
-        ltol: float = SETTINGS.LTOL,
-        stol: float = SETTINGS.STOL,
-        angle_tol: float = SETTINGS.ANGLE_TOL,
-        build_tags: List[str] = SETTINGS.BUILD_TAGS,
+        settings: Optional[EmmetBuildSettings] = None,
         **kwargs,
     ):
         """
@@ -60,30 +56,13 @@ def __init__(
             materials: Store of materials documents to generate
             task_validation: Store for storing task validation results
             query: dictionary to limit tasks to be analyzed
-            allowed_task_types: list of task_types that can be processed
-            symprec: tolerance for SPGLib spacegroup finding
-            ltol: StructureMatcher tuning parameter for matching tasks to materials
-            stol: StructureMatcher tuning parameter for matching tasks to materials
-            angle_tol: StructureMatcher tuning parameter for matching tasks to materials
         """
 
         self.tasks = tasks
         self.materials = materials
         self.task_validation = task_validation
-        self.allowed_task_types = (
-            [t.value for t in TaskType]
-            if allowed_task_types is None
-            else allowed_task_types
-        )
-
-        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
-        self.stol = stol
-        self.angle_tol = angle_tol
+        self.settings = settings or SETTINGS
         self.kwargs = kwargs
 
         sources = [tasks]
@@ -124,7 +103,7 @@ def get_items(self) -> Iterator[List[Dict]]:
 
         self.logger.info("Materials builder started")
         self.logger.info(
-            f"Allowed task types: {[task_type.value for task_type in self._allowed_task_types]}"
+            f"Allowed task types: {[task_type.value for task_type in self.settings.VASP_ALLOWED_VASP_TYPES]}"
         )
 
         self.logger.info("Setting indexes")
@@ -136,8 +115,13 @@ 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"] = {"$in": self.build_tags}
+        if len(self.settings.BUILD_TAGS) > 0 and len(self.settings.EXCLUDED_TAGS) > 0:
+            temp_query["$and"] = [
+                {"tags": {"$in": self.settings.BUILD_TAGS}},
+                {"tags": {"$nin": self.settings.EXCLUDED_TAGS}},
+            ]
+        elif len(self.settings.BUILD_TAGS) > 0:
+            temp_query["tags"] = {"$in": self.settings.BUILD_TAGS}
 
         self.logger.info("Finding tasks to process")
         all_tasks = {
@@ -267,7 +251,7 @@ def filter_and_group_tasks(self, tasks: List[TaskDocument]) -> Iterator[List[Dic
             for task in tasks
             if any(
                 allowed_type is task.task_type
-                for allowed_type in self._allowed_task_types
+                for allowed_type in self.settings.VASP_ALLOWED_VASP_TYPES
             )
         ]
 
@@ -280,10 +264,10 @@ def filter_and_group_tasks(self, tasks: List[TaskDocument]) -> Iterator[List[Dic
 
         grouped_structures = group_structures(
             structures,
-            ltol=self.ltol,
-            stol=self.stol,
-            angle_tol=self.angle_tol,
-            symprec=self.symprec,
+            ltol=self.settings.LTOL,
+            stol=self.settings.STOL,
+            angle_tol=self.settings.ANGLE_TOL,
+            symprec=self.settings.SYMPREC,
         )
         for group in grouped_structures:
             grouped_tasks = [filtered_tasks[struc.index] for struc in group]

emmet-builders/emmet/builders/vasp/task_validator.py

@@ -1,9 +1,9 @@
-from typing import Dict, List, Union
+from typing import Dict, List, Union, Optional
 
 import numpy as np
 from maggma.builders import MapBuilder
 from maggma.core import Store
-from pymatgen import Structure
+from pymatgen.core import Structure
 
 from emmet.builders import SETTINGS
 from emmet.core.vasp.calc_types import run_type, task_type
@@ -20,6 +20,7 @@ def __init__(
         self,
         tasks: Store,
         task_validation: Store,
+        settings: Optional[EmmetBuildSettings] = None,
         **kwargs,
     ):
         """
@@ -31,8 +32,7 @@ def __init__(
         """
         self.tasks = tasks
         self.task_validation = task_validation
-        self.settings = SETTINGS
-
+        self.settings = settings or SETTINGS
         self.kwargs = kwargs
 
         super().__init__(