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• Using cal_fingerprint program is obsolete.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.