stop_chkpt | int | 0 | CrySPY stops at a specified check point. |
load_struc_flag | bool | False | If True, load initial structures from ./data/pkl_data/init_struc_data.pkl. |
stop_next_struc | bool | False | If True, CrySPY does not submit jobs for next structures, but jobs for next stage are submitted. |
recalc | int [int …] | (empty list) | Specify structure IDs if you want to recalculate or continue optimization. |
append_struc_ea | bool | False | If True, append structures by EA. |
energy_step_flag | bool | False | If True, save energy_step_data in ./data/pkl_data/energy_step_data.pkl. |
struc_step_flag | bool | False | If True, save struc_step_data in ./data/pkl_data/struc_step_data.pkl. |
force_step_flag | bool | False | If True, save force_step_data in ./data/pkl_data/force_step_data.pkl. |
stress_step_flag | bool | False | If True, save stress_step_data in ./data/pkl_data/stress_step_data.pkl. |