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CrySPY version 1.0.0

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@Tomoki-YAMASHITA Tomoki-YAMASHITA released this 16 Mar 12:59
· 33 commits to master since this release

[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