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test_tools/material/mattergen/test_mattergen.py

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+"""
+Test script for mattergen_gen/material_gen_tools.py
+
+This script tests the generate_material function from the material_gen_tools module.
+"""
+
+import sys
+import asyncio
+import unittest
+import json
+import re
+from pathlib import Path
+
+# 添加项目根目录到Python路径
+sys.path.append(str(Path(__file__).resolve().parents[2]))
+
+from sci_mcp.material_mcp.mattergen_gen.material_gen_tools import generate_material_MatterGen
+
+
+class TestMatterGen(unittest.TestCase):
+    """Test cases for MatterGen material generation tools."""
+
+    def test_unconditional_generation(self):
+        """Test unconditional crystal structure generation."""
+        # 无条件生成（不指定属性）
+        result = generate_material_MatterGen(properties=None, batch_size=1, num_batches=1)
+
+        # 验证结果是否包含预期的关键信息
+        self.assertIsInstance(result, str)
+        # 检查结果是否包含一些常见的描述性文本
+        self.assertIn("Material", result)
+        self.assertIn("structures", result)
+
+        print("无条件生成结果示例:")
+        print(result[:500] + "...\n" if len(result) > 500 else result)
+
+        return result
+
+    # def test_single_property_generation(self):
+    #     """Test crystal structure generation with a single property constraint."""
+    #     # 单属性条件生成 - 使用化学系统属性
+    #     properties = {"chemical_system": "Si-O"}
+    #     result = generate_material(properties=properties, batch_size=1, num_batches=1)
+
+    #     # 验证结果是否包含预期的关键信息
+    #     self.assertIsInstance(result, str)
+    #     # 检查结果是否包含相关的化学元素
+    #     self.assertIn("Si-O", result)
+
+    #     print("单属性条件生成结果示例:")
+    #     print(result[:500] + "...\n" if len(result) > 500 else result)
+
+    #     return result
+
+    # def test_multi_property_generation(self):
+    #     """Test crystal structure generation with multiple property constraints."""
+    #     # 多属性条件生成
+    #     properties = {
+    #         "chemical_system": "Fe-O",
+    #         "space_group": 227  # 立方晶系，空间群Fd-3m
+    #     }
+    #     result = generate_material(properties=properties, batch_size=1, num_batches=1)
+
+    #     # 验证结果是否为字符串
+    #     self.assertIsInstance(result, str)
+
+    #     # 检查结果 - 可能是成功生成或错误信息
+    #     if "Error" in result:
+    #         # 如果是错误信息，验证它包含相关的属性信息
+    #         self.assertIn("properties", result)
+    #         print("多属性条件生成返回错误 (这是预期的，因为可能不支持多属性):")
+    #     else:
+    #         # 如果成功，验证包含相关元素
+    #         self.assertIn("Fe", result)
+    #         self.assertIn("O", result)
+    #         print("多属性条件生成成功:")
+
+    #     print(result[:500] + "...\n" if len(result) > 500 else result)
+
+    #     return result
+
+    # def test_batch_generation(self):
+    #     """Test generating multiple structures in batches."""
+    #     # 测试批量生成
+    #     result = generate_material(properties=None, batch_size=2, num_batches=2)
+
+    #     # 验证结果是否包含预期的关键信息
+    #     self.assertIsInstance(result, str)
+
+    #     # 检查结果是否提到了批量生成
+    #     self.assertIn("structures", result)
+
+    #     print("批量生成结果示例:")
+    #     print(result[:500] + "...\n" if len(result) > 500 else result)
+
+    #     return result
+
+    # def test_guidance_factor(self):
+    #     """Test the effect of diffusion guidance factor."""
+    #     # 测试不同的diffusion_guidance_factor值
+    #     properties = {"chemical_system": "Al-O"}
+
+    #     # 使用较低的指导因子
+    #     result_low = generate_material(
+    #         properties=properties,
+    #         batch_size=1,
+    #         num_batches=1,
+    #         diffusion_guidance_factor=1.0
+    #     )
+
+    #     # 使用较高的指导因子
+    #     result_high = generate_material(
+    #         properties=properties,
+    #         batch_size=1,
+    #         num_batches=1,
+    #         diffusion_guidance_factor=3.0
+    #     )
+
+    #     # 验证两个结果都是有效的
+    #     self.assertIsInstance(result_low, str)
+    #     self.assertIsInstance(result_high, str)
+    #     self.assertIn("Al-O", result_low)
+    #     self.assertIn("Al-O", result_high)
+
+    #     # 验证两个结果都提到了diffusion guidance factor
+    #     self.assertIn("guidance factor", result_low)
+    #     self.assertIn("guidance factor", result_high)
+
+    #     print("不同指导因子的生成结果示例:")
+    #     print("低指导因子 (1.0):")
+    #     print(result_low[:300] + "...\n" if len(result_low) > 300 else result_low)
+    #     print("高指导因子 (3.0):")
+    #     print(result_high[:300] + "...\n" if len(result_high) > 300 else result_high)
+
+    #     return result_low, result_high
+
+    # def test_invalid_properties(self):
+    #     """Test handling of invalid properties."""
+    #     # 测试无效属性
+    #     invalid_properties = {"invalid_property": "value"}
+    #     result = generate_material(properties=invalid_properties)
+
+    #     # 验证结果是否为字符串
+    #     self.assertIsInstance(result, str)
+
+    #     # 检查结果 - 可能返回错误信息或尝试生成
+    #     if "Error" in result:
+    #         print("无效属性测试返回错误 (预期行为):")
+    #     else:
+    #         # 如果没有返回错误，至少应该包含我们请求的属性名称
+    #         self.assertIn("invalid_property", result)
+    #         print("无效属性测试尝试生成:")
+
+    #     print(result)
+
+    #     return result
+
+
+def run_tests():
+    """运行所有测试。"""
+    unittest.main()
+
+
+if __name__ == "__main__":
+    run_tests()
+