https://tomoki-yamashita.github.io/CrySPY_doc/command/index.htmlMain Command cryspy Subcommand cryspy-Eplot (since v1.4.1) cryspy-calc-convex-hull (since v1.4.2) cryspy-skip (since v1.4.2) cryspy-print (since v1.5.0) cryspy-extract-struc (since v1.5.0)Hugoen-ushttps://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_eplot/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_eplot/index.htmlLast updated: October 16, 2026 cryspy-Eplot Command Starting from CrySPY version 1.4.1, the cryspy-Eplot command is installed. In EA-vc, a convex hull plot is automatically generated and saved at the end of each generation by default. Use energy_output_interval in the [option] section to change the output interval or disable automatic output (see Input File > [option] Section). If you wish to modify the plotting parameters afterward, you can regenerate the plot using the cryspy-Eplot command.https://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_calc_convex_hull/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_calc_convex_hull/index.htmlLast updated: October 16, 2026 cryspy-calc-convex-hull Command Recalculate the EA-vc convex hull and each structure’s hull distance using results up to a specified generation. Use this after excluding incorrect structures with cryspy-skip or changing the energy cutoffs with emin_ea and emax_ea. Run the command in the CrySPY calculation directory, specifying a generation number. cryspy-calc-convex-hull 10 This example uses results from generations 1 through 10 to recalculate the convex hull and hull distances at generation 10. It updates that generation’s data in pd_data.pkl and hdist_data.pkl and writes a hull-distance table. A convex hull plot is also generated for binary and ternary systems.https://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_skip/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_skip/index.htmlLast updated: October 16, 2026 cryspy-skip Command Cancel results already recorded in rslt_data.pkl and mark the specified structures as skipped. Use this when incorrect electronic states or similar problems have produced abnormal energies. Run the command in the CrySPY calculation directory, specifying one or more structure IDs. cryspy-skip 198 157 This example invalidates the optimized structures and energies for IDs 198 and 157 and sets their Opt values to skip. For EA and EA-vc, these structures are also removed from the elite data if present. For EA-vc, recalculate the convex hull with cryspy-calc-convex-hull as needed.https://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_print/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_print/index.htmlLast updated: October 16, 2026 cryspy-print Command From v1.5.0, cryspy-print lets you inspect pickle files under data/pkl_data/. It replaces CrySPY Utility’s print_pkl.py, displaying contents or a summary according to the file type. For rslt_data.pkl, it also supports sorting by energy, selecting rows, filtering by composition, and regenerating result files. Usage and Options cryspy-print infile [options] The input file can be specified with a relative or absolute path. Gzip-compressed files are also supported. The file type is determined by its filename, so keep names such as rslt_data.pkl unchanged.https://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_extract_struc/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/command/cryspy_extract_struc/index.htmlLast updated: October 16, 2026 cryspy-extract-struc Command From v1.5.0, cryspy-extract-struc extracts structures from init_struc_data.pkl or opt_struc_data.pkl and saves them as CIF files. This command integrates CrySPY Utility’s extract_struc.py into CrySPY. It can also print structure information without writing files. Usage and Options cryspy-extract-struc infile [options] The input file can be specified with a relative or absolute path. CIF files are saved in the directory where the command is run. Specify exactly one of -i, -a, or -t; these options cannot be combined.