构建mars_toolkit,删除tools_for_ms

mars_toolkit/compute/__init__.py

@@ -0,0 +1,12 @@
+"""
+Compute Module
+
+This module provides computational tools for materials science, including:
+- Material generation
+- Property prediction
+- Structure optimization
+"""
+
+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