initial packmol tests

ur-whitelab · Mar 6, 2024 · 2fbf3da · 2fbf3da
1 parent a3436bd
commit 2fbf3da
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Showing 2 changed files with 10 additions and 2 deletions.
diff --git a/mdagent/tools/base_tools/preprocess_tools/packing.py b/mdagent/tools/base_tools/preprocess_tools/packing.py
@@ -205,7 +205,6 @@ def packmol_wrapper(
 
 
 """Args schema for packmol_wrapper tool. Useful for OpenAI functions"""
-##TODO
 
 
 class PackmolInput(BaseModel):

diff --git a/tests/test_packing.py b/tests/test_packing.py
@@ -2,7 +2,11 @@
 
 import pytest
 
-from mdagent.tools.base_tools.preprocess_tools.packing import Molecule, PackmolBox
+from mdagent.tools.base_tools.preprocess_tools.packing import (
+    Molecule,
+    PackmolBox,
+    PackMolTool,
+)
 from mdagent.utils import PathRegistry
 
 
@@ -16,6 +20,11 @@ def packmolbox(get_registry):
     return PackmolBox(get_registry)
 
 
+@pytest.fixture
+def packmoltool(get_registry):
+    return PackMolTool(get_registry)
+
+
 @pytest.fixture
 def dummy_molecule():
     return Molecule(
Original file line number	Diff line number	Diff line change
Expand Up		@@ -205,7 +205,6 @@ def packmol_wrapper(


		"""Args schema for packmol_wrapper tool. Useful for OpenAI functions"""
		##TODO


		class PackmolInput(BaseModel):
Expand Down