From 92f5679335d6e02bcfa713d08b6d4310efa6a620 Mon Sep 17 00:00:00 2001
From: Jesper Friis <jesper.friis@sintef.no>
Date: Fri, 18 Nov 2022 20:00:56 +0100
Subject: [PATCH] Updated the function strategy.

Create an explicit instance of ASEDliteConfig to make optional
attributes available.  This is needed, since
`self.function_config.configuration` is an AttrDict and not an
ASEDliteConfig.
---
 oteapi_asmod/strategies/function.py | 20 ++++++++++----------
 tests/test_function.py              | 11 ++++++++---
 2 files changed, 18 insertions(+), 13 deletions(-)

diff --git a/oteapi_asmod/strategies/function.py b/oteapi_asmod/strategies/function.py
index c80724d..8876e70 100644
--- a/oteapi_asmod/strategies/function.py
+++ b/oteapi_asmod/strategies/function.py
@@ -1,10 +1,10 @@
 """Function strategy class for mapping ase.Atoms to dlite metadata."""
-# pylint: disable=no-self-use,unused-argument
+# pylint: disable=unused-argument
 import pathlib
 from dataclasses import dataclass
 from typing import TYPE_CHECKING, Optional, Union
 
-from dlite import Instance, get_collection
+from dlite import Instance, get_instance
 from oteapi.datacache import DataCache
 from oteapi.models import AttrDict, DataCacheConfig, FunctionConfig, SessionUpdate
 from pydantic import Field, HttpUrl
@@ -91,22 +91,22 @@ def get(self, session: "Dict" = None) -> SessionUpdateASEDliteFunction:
             Returns SessionUpdate()
 
         """
-        model = self.function_config
+        config = ASEDliteConfig(**self.function_config.configuration)
 
         # There should be a local folder with entitites at least until onto-ns is up
         # dlite.storage_path.append(str(pathlib.Path(__file__).parent.resolve()))
 
         # Create dlite instance of metadata
-        moleculemodel = Instance.create_from_url(
-            "json://" + str(model.datamodel),
+        moleculemodel = Instance.from_url(
+            "json://" + str(config.datamodel),
         )  # DLite Metadata
 
         # Get ase.Atoms obejct from cache
-        cache = DataCache(model.datacache_config)
-        atoms = cache.get(model.datacacheKey)
+        cache = DataCache(config.datacache_config)
+        atoms = cache.get(config.datacacheKey)
 
         # Creat dlite instance from metadata and populate
-        inst = moleculemodel(dims=[len(atoms), 3], id=model.label)  # DLite instance
+        inst = moleculemodel(dims=[len(atoms), 3], id=config.label)  # DLite instance
         inst.symbols = atoms.get_chemical_symbols()
         inst.masses = atoms.get_masses()
         inst.positions = atoms.positions
@@ -114,10 +114,10 @@ def get(self, session: "Dict" = None) -> SessionUpdateASEDliteFunction:
 
         # Get collection from session and place  molecule in it
         if session is not None:
-            coll = get_collection(session["collection_id"])
+            coll = get_instance(session["collection_id"])
         else:
             raise OteapiAsmodError("Missing session")
 
-        coll.add(label=model.label, inst=inst)
+        coll.add(label=config.label, inst=inst)
 
         return SessionUpdateASEDliteFunction(collection_id=session["collection_id"])
diff --git a/tests/test_function.py b/tests/test_function.py
index 51f8fb6..09385bb 100644
--- a/tests/test_function.py
+++ b/tests/test_function.py
@@ -13,7 +13,7 @@ def test_ASEDlite(  # pylint: disable=invalid-name, too-many-locals
     from oteapi.models.resourceconfig import ResourceConfig
 
     from oteapi_asmod.strategies.function import (
-        ASEDliteConfig,
+        ASEDliteFunctionConfig,
         ASEDliteFunctionStrategy,
     )
     from oteapi_asmod.strategies.parse import AtomisticStructureParseStrategy
@@ -38,8 +38,13 @@ def test_ASEDlite(  # pylint: disable=invalid-name, too-many-locals
     session.update(SessionUpdate(collection_id=coll.uuid))
     # Define configuration for the function
     modelpath = repo_dir / "tests" / "testfiles" / "Molecule.json"
-    config2 = ASEDliteConfig(
-        label="molecule", datacacheKey=parsed_atoms_key, datamodel=modelpath
+    config2 = ASEDliteFunctionConfig(
+        functionType="asedlite/atoms",
+        configuration={
+            "label": "molecule",
+            "datacacheKey": parsed_atoms_key,
+            "datamodel": modelpath,
+        },
     )
 
     # Instantiate function