diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index b9642dda3..b840802b1 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -4497,14 +4497,22 @@ def post_fp_cp2k(iter_index, jdata, rfailed=None): sys_output = glob.glob(os.path.join(work_path, f"task.{ss}.*/output")) sys_output.sort() tcount += len(sys_output) + log_file_path = os.path.join(work_path, f"{ss}.fp-fail.log") all_sys = dpdata.MultiSystems(type_map=jdata["type_map"]) for oo in sys_output: + with open(oo) as file: + content = file.read() + if "SCF run NOT converged" in content: + with open(log_file_path, "a") as log_file: + log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n") + continue _sys = dpdata.LabeledSystem( oo, fmt="cp2kdata/e_f", type_map=jdata["type_map"] ) all_sys.append(_sys) icount += 1 + icount += len(all_sys) if (all_sys is not None) and (len(all_sys) > 0): sys_data_path = os.path.join(work_path, f"data.{ss}") all_sys.to_deepmd_raw(sys_data_path)