From 197d414361ba74e9185cfa659a3f52fb2a541571 Mon Sep 17 00:00:00 2001
From: Tyler Mathis <35553152+tsmathis@users.noreply.github.com>
Date: Wed, 25 Sep 2024 14:05:57 -0700
Subject: [PATCH 1/3] add completed_at field to TaskDoc

---
 emmet-core/emmet/core/tasks.py | 35 +++++++++++++++++-----------------
 1 file changed, 17 insertions(+), 18 deletions(-)

diff --git a/emmet-core/emmet/core/tasks.py b/emmet-core/emmet/core/tasks.py
index 1879be666..dba9044c2 100644
--- a/emmet-core/emmet/core/tasks.py
+++ b/emmet-core/emmet/core/tasks.py
@@ -8,41 +8,36 @@
 from typing import Any, Dict, List, Optional, Tuple, Type, TypeVar, Union
 
 import numpy as np
+from monty.json import MontyDecoder
+from monty.serialization import loadfn
+from pydantic import BaseModel, ConfigDict, Field, field_validator, model_validator
+from pymatgen.analysis.structure_analyzer import oxide_type
+from pymatgen.core.structure import Structure
+from pymatgen.core.trajectory import Trajectory
+from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
+from pymatgen.io.vasp import Incar, Kpoints, Poscar
+from pymatgen.io.vasp import Potcar as VaspPotcar
+
 from emmet.core.common import convert_datetime
 from emmet.core.mpid import MPID
 from emmet.core.structure import StructureMetadata
 from emmet.core.utils import utcnow
 from emmet.core.vasp.calc_types import (
     CalcType,
-    calc_type,
+    RunType,
     TaskType,
+    calc_type,
     run_type,
-    RunType,
     task_type,
 )
 from emmet.core.vasp.calculation import (
-    CalculationInput,
     Calculation,
+    CalculationInput,
     PotcarSpec,
     RunStatistics,
     VaspObject,
 )
 from emmet.core.vasp.task_valid import TaskState
-from monty.json import MontyDecoder
-from monty.serialization import loadfn
-from pydantic import (
-    BaseModel,
-    ConfigDict,
-    Field,
-    field_validator,
-    model_validator,
-)
-from pymatgen.analysis.structure_analyzer import oxide_type
-from pymatgen.core.structure import Structure
-from pymatgen.core.trajectory import Trajectory
-from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
-from pymatgen.io.vasp import Incar, Kpoints, Poscar
-from pymatgen.io.vasp import Potcar as VaspPotcar
 
 monty_decoder = MontyDecoder()
 logger = logging.getLogger(__name__)
@@ -430,6 +425,10 @@ class TaskDoc(StructureMetadata, extra="allow"):
         description="Timestamp for the most recent calculation for this task document",
     )
 
+    completed_at: Optional[datetime] = Field(
+        None, description="Timestamp for when this task was completed"
+    )
+
     batch_id: Optional[str] = Field(
         None,
         description="Identifier for this calculation; should provide rough information about the calculation origin and purpose.",

From 2b80091630a2ec5aed2f7f371ecb5252224a6dd7 Mon Sep 17 00:00:00 2001
From: esoteric-ephemera <aaron.kaplan.physics@gmail.com>
Date: Wed, 25 Sep 2024 16:47:24 -0700
Subject: [PATCH 2/3] add check for potcar test to be skipped if no POTCAR
 library available

---
 emmet-builders/tests/test_utils.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/emmet-builders/tests/test_utils.py b/emmet-builders/tests/test_utils.py
index 82d509e10..b0d35076e 100644
--- a/emmet-builders/tests/test_utils.py
+++ b/emmet-builders/tests/test_utils.py
@@ -68,7 +68,9 @@ def test_get_potcar_stats(method: str, tmp_path):
     try:
         potcar_stats = get_potcar_stats(method=method)
     except Exception as exc:
-        if "No POTCAR for" in str(exc):
+        if any(
+            exc_str in str(exc) for exc_str in ("Set PMG_VASP_PSP_DIR", "No POTCAR for")
+        ):
             # No Potcar library available, skip test
             return
         else:

From 02838e41e0dff6fe4a5dc370e4a4034e8980d3fc Mon Sep 17 00:00:00 2001
From: Tyler Mathis <35553152+tsmathis@users.noreply.github.com>
Date: Wed, 25 Sep 2024 17:50:26 -0700
Subject: [PATCH 3/3] bring run_stats in as root level field

---
 emmet-core/emmet/core/tasks.py | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/emmet-core/emmet/core/tasks.py b/emmet-core/emmet/core/tasks.py
index dba9044c2..2d994dd58 100644
--- a/emmet-core/emmet/core/tasks.py
+++ b/emmet-core/emmet/core/tasks.py
@@ -434,6 +434,11 @@ class TaskDoc(StructureMetadata, extra="allow"):
         description="Identifier for this calculation; should provide rough information about the calculation origin and purpose.",
     )
 
+    run_stats: Optional[RunStatistics] = Field(
+        None,
+        description="Summary of runtime statistics for each calculation in this task",
+    )
+
     # Note that private fields are needed because TaskDoc permits extra info
     # added to the model, unlike TaskDocument. Because of this, when pydantic looks up
     # attrs on the model, it searches for them in the model extra dict first, and if it