add warning to nomad lookup + test against regression

Author: esoteric-ephemera

mp_api/client/mprester.py

@@ -1258,21 +1258,41 @@ def get_charge_density_from_material_id(
         task_id = latest_doc["task_id"]
         return self.get_charge_density_from_task_id(task_id, inc_task_doc)
 
-    def get_download_info(self, material_ids, calc_types=None, file_patterns=None):
+    def get_download_info(
+        self,
+        material_ids: str | MPID | list[str | MPID],
+        calc_types: list[str | CalcType] | None = None,
+        file_patterns: list[str] | None = None,
+    ):
         """Get a list of URLs to retrieve raw VASP output files from the NoMaD repository
         Args:
-            material_ids (list): list of material identifiers (mp-id's)
-            task_types (list): list of task types to include in download (see CalcType Enum class)
+            material_ids (str or MPID, or list thereof): list of material identifiers (mp-id's)
+            calc_types (list of str or CalcType): list of calc types to include in download (see CalcType Enum class)
             file_patterns (list): list of wildcard file names to include for each task
         Returns:
             a tuple of 1) a dictionary mapping material_ids to task_ids and
             calc_types, and 2) a list of URLs to download zip archives from
             NoMaD repository. Each zip archive will contain a manifest.json with
             metadata info, e.g. the task/external_ids that belong to a directory.
         """
+        warnings.warn(
+            "Full downloads of raw data are being transitioned to "
+            "Materials Project's AWS S3 OpenData buckets. "
+            "These features for accessing legacy raw data via NOMAD "
+            "are maintained but may not be supported in the future.",
+            category=MPRestWarning,
+            stacklevel=2,
+        )
+
         # task_id's correspond to NoMaD external_id's
+        if isinstance(material_ids, str | MPID):
+            material_ids = [material_ids]
+
         calc_types = (
-            [t.value for t in calc_types if isinstance(t, CalcType)]
+            [
+                t.value if isinstance(t, CalcType) else CalcType(t).value
+                for t in calc_types
+            ]
             if calc_types
             else []
         )

tests/client/test_mprester.py

@@ -649,6 +649,43 @@ def test_oxygen_evolution_bad_input(self, mpr):
         with pytest.raises(ValueError, match="No available insertion electrode data"):
             _ = mpr.get_oxygen_evolution("mp-2207", "Al")
 
+    def test_nomad_integration(self, mpr):
+        # No particular reason for this MPID other than that it exists in NOMAD.
+        target_mpid = "mp-10018"
+        with pytest.warns(
+            MPRestWarning, match="Full downloads of raw data are being transitioned"
+        ), pytest.warns(
+            MPRestWarning, match="the following ids are not found on NOMAD"
+        ):
+            calc_type_map, nomad_urls = mpr.get_download_info(
+                target_mpid, file_patterns=["some_pattern"]
+            )
+            assert all(
+                isinstance(entry["task_id"], MPID)
+                and isinstance(entry["calc_type"], CalcType)
+                for entry in calc_type_map[target_mpid]
+            )
+            assert all(
+                url.startswith("https://nomad-lab.eu/prod/rae/api/raw/query")
+                and "file_pattern=some_pattern" in url
+                for url in nomad_urls
+            )
+
+            calc_type_map, nomad_urls = mpr.get_download_info(
+                [MPID(target_mpid)], calc_types=["GGA Deformation"]
+            )
+            assert all(
+                isinstance(entry["task_id"], MPID)
+                and entry["calc_type"].value == "GGA Deformation"
+                for entry in calc_type_map[target_mpid]
+            )
+            assert all(
+                url.startswith(
+                    "https://nomad-lab.eu/prod/rae/api/raw/query?external_id="
+                )
+                for url in nomad_urls
+            )
+
     def test_warnings_exceptions(self, monkeypatch: pytest.MonkeyPatch):
         from mp_api.client.core.settings import MAPI_CLIENT_SETTINGS