优化三个工具的返回结果。

services/fairchem_service.py

@@ -64,8 +64,20 @@ def optimize_structure(atoms: Atoms, output_format: str):
     atoms.calc = calc
     
     try:
+        import io
+        from contextlib import redirect_stdout
+        
+        # 创建StringIO对象捕获输出
+        f = io.StringIO()
         dyn = FIRE(FrechetCellFilter(atoms))
-        dyn.run(fmax=settings.fmax)
+        
+        # 同时捕获并输出到控制台
+        with redirect_stdout(f):
+            dyn.run(fmax=settings.fmax)
+        # 获取捕获的日志
+        optimization_log = f.getvalue()
+        # 同时输出到控制台
+        print(optimization_log)
         total_energy = atoms.get_total_energy()
         
         # 处理对称性
@@ -87,6 +99,6 @@ def optimize_structure(atoms: Atoms, output_format: str):
         
         # 上传到MinIO
         url = handle_minio_upload(tmp_path, file_name)
-        return total_energy, content, url
+        return total_energy, content, optimization_log, url
     finally:
         os.unlink(tmp_path)