Clean

CrySPY has a simple clean (just move files) function. It is useful when you want to start over from the beginning. The following files are cleaned up:

• cryspy.stat
• log_cryspy
• err_cryspy
• lock_cryspy
• data/*
• work/*
• ext/*
• tmp_calc_FP/*
• tmp_gen_struc/*

To clean up, run cryspy with -c or --clean option as:

$ ls
calc_in  cryspy.in  cryspy.stat  data  err_cryspy  log_cryspy

$ cryspy -c
Are you sure you want to clean the data? 'yes' or 'no' [y/n]: y

$ ls
calc_in  cryspy.in  trash

$ ls trash
20230318_100728

Files other than calc_in/* and cryspy.in are moved to trash and grouped into a directory named by date and time. If you do not need them, you can delete them manually.