├── .gitignore ├── CHANGELOG.md ├── LICENSE ├── README.md ├── logo └── cryspy_fix-03.png ├── pyproject.toml └── src └── cryspy ├── BO ├── __init__.py ├── bo_init.py ├── bo_next_select.py ├── bo_restart.py └── select_descriptor.py ├── EA ├── __init__.py ├── calc_ef.py ├── calc_hull.py ├── ea_append.py ├── ea_child.py ├── ea_init.py ├── ea_next_gen.py ├── gen_struc_EA │ ├── __init__.py │ ├── addition.py │ ├── crossover.py │ ├── elimination.py │ ├── permutation.py │ ├── rotation.py │ ├── select_parents.py │ ├── strain.py │ └── substitution.py └── survival.py ├── IO ├── __init__.py ├── change_input.py ├── diff_input.py ├── io_stat.py ├── out_results.py ├── pkl_data.py ├── read_input.py ├── record.py └── write_input.py ├── LAQA ├── __init__.py ├── calc_score.py ├── laqa_init.py ├── laqa_next_selection.py └── laqa_restart.py ├── RS ├── __init__.py ├── gen_struc_RS │ ├── __init__.py │ ├── gen_pyxtal.py │ └── random_generation.py ├── rs_gen.py ├── rs_init.py └── rs_restart.py ├── __init__.py ├── calc_dscrpt ├── FP │ ├── __init__.py │ └── calc_FP.py └── __init__.py ├── interactive ├── __init__.py ├── action.py ├── energy_plot.py ├── manage_structure.py ├── opt_ase.py ├── restart_interact.py └── show_dist.py ├── interface ├── ASE │ ├── calc_files_ase.py │ ├── collect_ase.py │ └── ctrl_job_ase.py ├── LAMMPS │ ├── __init__.py │ ├── calc_files_lammps.py │ ├── collect_lammps.py │ ├── ctrl_job_lammps.py │ └── structure.py ├── OMX │ ├── calc_files_OMX.py │ ├── collect_OMX.py │ ├── ctrl_job_OMX.py │ └── structure.py ├── QE │ ├── __init__.py │ ├── calc_files_qe.py │ ├── collect_qe.py │ ├── ctrl_job_qe.py │ └── structure.py ├── VASP │ ├── __init__.py │ ├── calc_files_vasp.py │ ├── collect_vasp.py │ └── ctrl_job_vasp.py ├── __init__.py ├── select_code.py └── soiap │ ├── __init__.py │ ├── calc_files_soiap.py │ ├── collect_soiap.py │ ├── ctrl_job_soiap.py │ └── structure.py ├── job ├── __init__.py └── ctrl_job.py ├── scripts ├── __init__.py ├── cryspy.py ├── cryspy_Eplot.py ├── cryspy_calc_convex_hull.py └── cryspy_skip.py ├── start ├── __init__.py ├── cryspy_init.py └── cryspy_restart.py └── util ├── constants.py ├── struc_util.py ├── utility.py └── visual_util.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Tomoki-YAMASHITA/CrySPY/HEAD/.gitignore -------------------------------------------------------------------------------- /CHANGELOG.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Tomoki-YAMASHITA/CrySPY/HEAD/CHANGELOG.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Tomoki-YAMASHITA/CrySPY/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: 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