From 2fbf3dabbb4caa0f5eafdc49f442d4d3026fa356 Mon Sep 17 00:00:00 2001 From: Sam Cox Date: Tue, 5 Mar 2024 21:51:47 -0800 Subject: [PATCH] initial packmol tests --- mdagent/tools/base_tools/preprocess_tools/packing.py | 1 - tests/test_packing.py | 11 ++++++++++- 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/mdagent/tools/base_tools/preprocess_tools/packing.py b/mdagent/tools/base_tools/preprocess_tools/packing.py index 9e5843f4..d067a138 100644 --- 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 index cfe96865..77b4c47d 100644 --- 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(