From 1f091e1df9d4ca997be7498231d5d553f4530dde Mon Sep 17 00:00:00 2001 From: zhenyu Date: Wed, 3 Aug 2022 19:36:44 +0800 Subject: [PATCH] change caly_run_opt_path into calypso_run_opt_path --- dpgen/generator/run.py | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index f3ee34f8b..24baf1ed4 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -840,7 +840,7 @@ def make_model_devi (iter_index, calypso_run_model_devi_script = os.path.join(calypso_model_devi_path,'calypso_run_model_devi.py') shutil.copyfile(calypso_run_model_devi_file,calypso_run_model_devi_script) # Create work path list - caly_run_opt_path = [] + calypso_run_opt_path = [] # mode 1: generate structures according to the user-provided input.dat file, # so calypso_input_path and model_devi_max_iter are needed @@ -855,11 +855,11 @@ def make_model_devi (iter_index, else: number_of_pressure = len(list(set(one_ele_inputdat_list))) - # caly_run_opt_path = ['gen_struc_analy.000','gen_struc_analy.001'] + # calypso_run_opt_path = ['gen_struc_analy.000','gen_struc_analy.001'] for temp_idx in range(number_of_pressure): - caly_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, temp_idx)) + calypso_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, temp_idx)) elif not jdata.get('vsc', False): - caly_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, 0)) + calypso_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, 0)) # mode 2: control each iteration to generate structures in specific way # by providing model_devi_jobs key @@ -870,16 +870,16 @@ def make_model_devi (iter_index, pressures_list = cur_job.get('PSTRESS', [0.0001]) for temp_idx in range(len(pressures_list)): - caly_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, temp_idx)) + calypso_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, temp_idx)) # to different directory - # caly_run_opt_path = ['gen_struc_analy.000','gen_struc_analy.001','gen_struc_analy.002',] - for temp_caly_run_opt_path in caly_run_opt_path: - create_path(temp_caly_run_opt_path) + # calypso_run_opt_path = ['gen_struc_analy.000','gen_struc_analy.001','gen_struc_analy.002',] + for temp_calypso_run_opt_path in calypso_run_opt_path: + create_path(temp_calypso_run_opt_path) # run confs opt script - run_opt_script = os.path.join(temp_caly_run_opt_path,'calypso_run_opt.py') + run_opt_script = os.path.join(temp_calypso_run_opt_path,'calypso_run_opt.py') shutil.copyfile(run_opt_file,run_opt_script) # check outcar script - check_outcar_script = os.path.join(temp_caly_run_opt_path,'check_outcar.py') + check_outcar_script = os.path.join(temp_calypso_run_opt_path,'check_outcar.py') shutil.copyfile(check_outcar_file,check_outcar_script) for mm in models : @@ -887,8 +887,8 @@ def make_model_devi (iter_index, if model_devi_engine != 'calypso': os.symlink(mm, os.path.join(work_path, model_name)) else: - for temp_caly_run_opt_path in caly_run_opt_path: - models_path = os.path.join(temp_caly_run_opt_path, model_name) + for temp_calypso_run_opt_path in calypso_run_opt_path: + models_path = os.path.join(temp_calypso_run_opt_path, model_name) if not os.path.exists(models_path): os.symlink(mm, models_path) @@ -946,13 +946,13 @@ def make_model_devi (iter_index, elif model_devi_engine == "amber": _make_model_devi_amber(iter_index, jdata, mdata, conf_systems) elif model_devi_engine == "calypso": - _make_model_devi_native_calypso(iter_index,model_devi_jobs, caly_run_opt_path) # generate input.dat automatic in each iter + _make_model_devi_native_calypso(iter_index,model_devi_jobs, calypso_run_opt_path) # generate input.dat automatic in each iter else: raise RuntimeError("unknown model_devi engine", model_devi_engine) elif input_mode == "revise_template": _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems) elif input_mode == "buffet": - _make_model_devi_buffet(jdata,caly_run_opt_path) # generate confs according to the input.dat provided + _make_model_devi_buffet(jdata,calypso_run_opt_path) # generate confs according to the input.dat provided else: raise RuntimeError('unknown model_devi input mode', input_mode) #Copy user defined forward_files