Add task_ids query to legacy molecules rester (#897)

* Add task_ids query to legacy molecules rester

* Fix jcesr test

Author: Jason Munro

mp_api/client/routes/molecules/jcesr.py

@@ -6,6 +6,7 @@
 from pymatgen.core.periodic_table import Element
 
 from mp_api.client.core import BaseRester
+from mp_api.client.core.utils import validate_ids
 
 
 class JcesrMoleculesRester(BaseRester[MoleculesDoc]):
@@ -15,6 +16,7 @@ class JcesrMoleculesRester(BaseRester[MoleculesDoc]):
 
     def search(
         self,
+        task_ids: str | list[str] | None = None,
         charge: tuple[float, float] | None = None,
         elements: list[Element] | None = None,
         EA: tuple[float, float] | None = None,
@@ -30,6 +32,8 @@ def search(
         """Query equations of state docs using a variety of search criteria.
 
         Arguments:
+            task_ids (str, List[str]): A single molecule task ID string or list of strings.
+                (e.g., mol-45004, [mol-45004, mol-45228]).
             charge (Tuple[float,float]): Minimum and maximum value of the charge in +e to consider.
             elements (List[Element]): A list of elements.
             film_orientation (List[Elements]): List of elements that are in the molecule.
@@ -49,6 +53,12 @@ def search(
         """
         query_params = defaultdict(dict)  # type: dict
 
+        if task_ids:
+            if isinstance(task_ids, str):
+                task_ids = [task_ids]
+
+            query_params.update({"task_ids": ",".join(validate_ids(task_ids))})
+
         if elements:
             query_params.update({"elements": ",".join([str(ele) for ele in elements])})
 

tests/molecules/test_jcesr.py

@@ -25,9 +25,10 @@ def rester():
 
 sub_doc_fields = []  # type: list
 
-alt_name_dict = {}  # type: dict
+alt_name_dict = {"task_ids": "task_id"}  # type: dict
 
 custom_field_tests = {
+    "task_ids": ["mol-45228"],
     "elements": [Element("H")],
     "pointgroup": "C1",
     "smiles": "C#CC(=C)C.CNCCNC",