构建mars_toolkit,删除tools_for_ms

mars_toolkit/__init__.py

@@ -0,0 +1,46 @@
+"""
+Mars Toolkit
+
+A comprehensive toolkit for materials science research, providing tools for:
+- Material generation and property prediction
+- Structure optimization
+- Database queries (Materials Project, OQMD)
+- Knowledge base retrieval
+- Web search
+
+Author: Yutang LI
+Institution: SIAT-MIC
+Contact: yt.li2@siat.ac.cn
+"""
+
+# Core modules
+from mars_toolkit.core.config import config
+from mars_toolkit.core.utils import setup_logging
+
+# Basic tools
+from mars_toolkit.misc.misc_tools import get_current_time
+
+# Compute modules
+from mars_toolkit.compute.material_gen import generate_material
+from mars_toolkit.compute.property_pred import predict_properties
+from mars_toolkit.compute.structure_opt import optimize_crystal_structure, convert_structure
+
+# Query modules
+from mars_toolkit.query.mp_query import (
+    search_material_property_from_material_project,
+    get_crystal_structures_from_materials_project,
+    get_mpid_from_formula
+)
+from mars_toolkit.query.oqmd_query import fetch_chemical_composition_from_OQMD
+from mars_toolkit.query.dify_search import retrieval_from_knowledge_base
+from mars_toolkit.query.web_search import search_online
+
+from mars_toolkit.core.llm_tools import llm_tool, get_tools, get_tool_schemas
+
+
+
+# Initialize logging
+setup_logging()
+
+__version__ = "0.1.0"
+__all__ = ["llm_tool", "get_tools", "get_tool_schemas"]