Merge branch 'main' of https://github.com/pathintegral-institute/mcp.science

Author: niechen

servers/gpaw-computation/server_package/gpaw_computation_server/gpaw_utils/lib.py

@@ -231,7 +231,7 @@ def perform_calculation_service(input_info: CalculationInfo,
         input_ckpt_file_path = getattr(input_info, 'ckpt_file_path', None)
         if not input_ckpt_file_path or not os.path.exists(input_ckpt_file_path):
             raise ValueError(
-                "Input ckpt_file_path is empty. A ckpt file with charge density isrequired for band calculation.")
+                "Input ckpt_file_path is empty. A ckpt file with charge density isrequired for band calculation. Maybe run relax or ground_state calculation first.")
         else:
             calc = GPAW(input_ckpt_file_path, txt=None)
             if not hasattr(calc, 'density') or calc.density is None:

servers/gpaw-computation/src/gpaw_computation/server.py

@@ -190,12 +190,15 @@ async def start_calculation(
         f"-c {output_calculation_id}"
     )
     logger.info(f"Executing command: {shell_command}")
-    execute_command_on_server(shell_command)
+    _, _, stderr = execute_command_on_server(shell_command)
+    stderr_content = stderr.read().decode("utf-8")
 
     result = {
         "calculation_id": output_calculation_id,
         "project_id": project_id,
     }
+    if stderr_content:
+        result["error_log"] = stderr_content
     logger.info(f"Result: {result}")
     return TextContent(type="text", text=json.dumps(result))