diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 69305229c..00f5e00af 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -3137,12 +3137,13 @@ def post_fp_vasp (iter_index, else: all_sys.append(_sys) # save ele_temp, if any - with open(oo.replace('OUTCAR', 'job.json')) as fp: - job_data = json.load(fp) - if 'ele_temp' in job_data: - assert(use_ele_temp) - ele_temp = job_data['ele_temp'] - all_te.append(ele_temp) + if(os.path.exists(oo.replace('OUTCAR', 'job.json')) ): + with open(oo.replace('OUTCAR', 'job.json')) as fp: + job_data = json.load(fp) + if 'ele_temp' in job_data: + assert(use_ele_temp) + ele_temp = job_data['ele_temp'] + all_te.append(ele_temp) else: icount+=1 all_te = np.array(all_te) diff --git a/dpgen/simplify/simplify.py b/dpgen/simplify/simplify.py index 9e8fc3632..66ac39ff8 100644 --- a/dpgen/simplify/simplify.py +++ b/dpgen/simplify/simplify.py @@ -315,14 +315,16 @@ def make_fp_configs(iter_index, jdata): create_path(work_path) picked_data_path = os.path.join(iter_name, model_devi_name, picked_data_name) systems = get_multi_system(picked_data_path, jdata) + ii = 0 jj = 0 for system in systems: for subsys in system: - task_name = "task." + fp_task_fmt % (0, jj) + task_name = "task." + fp_task_fmt % (ii, jj) task_path = os.path.join(work_path, task_name) create_path(task_path) subsys.to('vasp/poscar', os.path.join(task_path, 'POSCAR')) jj += 1 + ii += 1 def make_fp_gaussian(iter_index, jdata):