CrySPY version 1.3.0

[1.3.0] - 2024-5-31

Important change

Common

• working directory name
  work000000 --> work0
• We used to pickle data by grouping several data into tuples, but we changed it to pickle each item individually.
  For example, rs_id_data.pkl --> id_queueing.pkl and id_running.pkl

BO

• Using cal_fingerprint program is obsolete. dscribe is required instead.
  • fppath and fp_rmin in cryspy.in are obsolete.
• Changed the Bayesian optimization library from COMBO to PHYSBO

Fixed

soiap

• support for recent pymatgen

Added

• Random structure generation and structure generation by EA are now available as libraries.

for developer

• We stopped using global variables (rin), now uses dataclass for input data.
• Many of the input variables were lists, but we changed them to tuples.

CrySPY version 1.2.5

[1.2.5] - 2024-5-10

Fixed

• bug fix for order_ef in out_results.py

CrySPY version 1.2.4

[1.2.4] - 2024-5-7

Fixed

• bug fix

Changed

• default value of cls_lat: equal –> random

Added

• test version of variable composition EA (EA-vc). only binary system for now.

CrySPY version 1.2.3

[1.2.3] - 2023-10-21

Fixed

• bug fix for MPI

CrySPY version 1.2.2

[1.2.2] - 2023-10-18

Added

• enthalpy

CrySPY version 1.2.1

[1.2.1] - 2023-09-27

Fixed

• bug fix for ASE interface

CrySPY version 1.2.0

[1.2.0] - 2023-07-10

Changed

• adopts logging for output

Added

• ASE interface

CrySPY version 1.1.1

[1.1.1] - 2023-06-14

Fixed

• bug fix for gen_struc: delete spg_error

CrySPY version 1.1.0

[1.1.0] - 2023-05-16

Changed

• backup (keep history)

Added

• MPI parallelization
• New score of LAQA

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