CrySPY version 1.4.0

[1.4.0] - 2025-6-17

Important change

New algorithm: EA-vc

• Currently, only the ASE interface is supported. Support for VASP and others is planned.

Interactive mode

• RS, EA, and EA-vc can be run from the Jupyter environment.
• Only the ASE interface is supported.

EA

• tot_struc is no longer used in EA. The number of structures in the first generation is now determined by n_pop.

Interatomic distance check after structrue optimization

• Added check_mindist_opt to the [option] section in cryspy.in.
• Default: check_mindist_opt = True.
• After structure relaxation, a check is performed to ensure that the minimum interatomic distance constraint is satisfied.

Common

• The natot parameter in cryspy.in has been removed.
• Ctrl_ext has been removed.

Fixed

• Fixed a bug related to using TS as the score in BO.
• Several other minor fixes.