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.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  trash
$ ls trash

Files other than calc_in/* and 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.