CrySPY version 1.0.0

[1.0.0] - 2023-03-16

Changed

• standard output --> log_cryspy
• standard error --> err_cryspy
• cryspy.out is obsoleted
• COMBO --> optional
• mindist
  • mindist can be omitted in cryspy.in
  • mindist_ea is obsoleted
• moved examples to CrySPY utility
• moved cal_fingerprint program to CrySPY utility
• directory tree (gen_struc, utility, RS, EA)
• CrySPY stops once before going to next selection or next generation

Added

• excecutable script, cryspy
• auto and manual backup
• mindist_mol_bs and mindist_mol_bs_factor in cryspy.in
• fwpath and fppath in cryspy.in
• new calc_mode: ext