https://tomoki-yamashita.github.io/CrySPY_doc/version_info/ver_1.5.0/index.htmlImportant change Composition constraints in EA-vc Added min_comp and max_comp to specify lower and upper bounds on each atom type’s composition fraction. These constraints can be combined with charge neutrality. Features > Composition Constraints Input file Moved plotting parameters from the [EA] section to the new [visual] section. Deprecated cgen. Use plot_min_gen and plot_max_gen to select generations to display, and ref_gen to specify the reference generation. Renamed the reference energies for formation energy calculations from end_point to ref_energies. end_point is still accepted for backward compatibility. Removed target and timeout_mol. Input File > [EA] Section, Input File > [visual] Section, Input File > [structure] Section Common Updated the minimum requirements to Python 3.10 and PyXtal 1.0.7. Removed support for using random and evolutionary structure generation as a standalone library. Added Subcommand cryspy-print: Display the contents or a summary of a pickle file. For rslt_data.pkl, row selection, composition filtering, and regeneration of text result files are also supported. cryspy-extract-struc: Extract structures from structure data and save them as CIF files or display their information. Integrated these commands into CrySPY as replacements for CrySPY Utility’s print_pkl.py and extract_struc.py. Plotting and replotting Added support for RS and EA energy plots in cryspy-Eplot. Added separate controls for the displayed generation range and the reference generation in EA and EA-vc. Added axis_order to change element positions and support for displaying the allowed composition range in EA-vc. Added cryspy-Eplot -c to check the allowed composition range specified in the input before starting a search. Added terminals to plot convex hulls with compound terminals. Commands > cryspy-Eplot, Input File > [visual] Section Input parameters seed: Specify the random number generator seed. Input File > [option] Section max_parent_attempts: Limit the number of parent-selection attempts per offspring in EA. The default is 50. Input File > [EA] Section Niggli reduction Niggli reduction is now applied to structures generated by crossover. Search Algorithms > EA > Crossover Result and figure output Added rslt_out to control when cryspy_rslt and cryspy_rslt_energy_asc are written. The default is always. Added energy_output_interval to control the output interval for EA energy plots and EA-vc convex hull plots and hull-distance files. The default is 1 (every generation); 0 disables automatic output. EA-vc convex hulls and hull distances are still calculated every generation, regardless of the output interval. Input File > [option] Section Charge neutrality condition Improved the calculation of atom-count combinations that satisfy charge neutrality. Added support for multivalent species, for example, charge = (2 3) -2. Added cn_mode to select enumeration or sampling of atom-count combinations. In auto mode, the method is selected based on max_cn_grid_points. Features > Charge Neutrality Condition Backup Added backup_interval to specify the automatic backup interval. Backup directory names now include the progress number and unit. Manual backups also include manual. Features > Backup Changed Default values in EA-vc Changed add_max and elim_max from 3 to 5. subs_max remains 3. Changed the defaults of show_max and bottom_margin in the [visual] section to None and 0.04, respectively. Input File > [EA] Section, Input File > [visual] Section Loading initial structures Added stricter validation of data loaded with load_struc_flag = True. Structure IDs, structure counts, atom types, and atom counts are checked. EA-vc also checks composition constraints and charge neutrality. If fewer structures than required are loaded, the remaining structures are generated randomly. Features > Loading Initial Structures Fixed Fixed an infinite loop in EA parent selection when the same parent was repeatedly selected while attempting to choose two distinct parents. Fixed roulette selection probabilities when all candidates have the same fitness. Fixed EA-vc elite reselection after changes to atom-count bounds, composition constraints, or n_elite. Elites are now reselected from past results. Fixed errors when structures excluded from convex hull calculations were considered as elites or parent candidates in EA-vc. Fixed a missing random number generator argument in the atom-addition step of crossover that affected reproducibility. Fixed cases where lock_cryspy was left behind after input errors in interactive mode.Hugoen-us