diff --git a/libs/lib_dft.py b/libs/lib_dft.py index 4da614e..192d2e4 100644 --- a/libs/lib_dft.py +++ b/libs/lib_dft.py @@ -148,17 +148,18 @@ def run_DFT(inputs): os.chdir(calcpath_cwd) # Create job scripts and submit them - for index_calc in range(inputs.num_calc): - job_script = f'{inputs.job_dft_name.split(".")[0]}_{index_calc}.{inputs.job_dft_name.split(".")[1]}' - with open(job_script, 'w') as writing_input: - writing_input.write(job_script_DFT_default) - for index_execute_cwd, value_execute_cwd in enumerate(execute_cwd): - if index_execute_cwd % inputs.num_calc == index_calc: - writing_input.write('cd '+value_execute_cwd+'\n') - writing_input.write(inputs.vibes_command+'\n') - # If the previous calculation is not finished, rerun it - # subprocess.run([inputs.job_command, job_script]) - # os.system(f'{inputs.job_command} {job_script}') + if inputs.output_format != 'nequip': + for index_calc in range(inputs.num_calc): + job_script = f'{inputs.job_dft_name.split(".")[0]}_{index_calc}.{inputs.job_dft_name.split(".")[1]}' + with open(job_script, 'w') as writing_input: + writing_input.write(job_script_DFT_default) + for index_execute_cwd, value_execute_cwd in enumerate(execute_cwd): + if index_execute_cwd % inputs.num_calc == index_calc: + writing_input.write('cd '+value_execute_cwd+'\n') + writing_input.write(inputs.vibes_command+'\n') + # If the previous calculation is not finished, rerun it + # subprocess.run([inputs.job_command, job_script]) + # os.system(f'{inputs.job_command} {job_script}') # Move back to the original position os.chdir(mainpath_cwd)