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  • Examples
  • Scripts

CrySPY utility

See Installation/CrySPY utility to download.

Examples

Various examples are available in CrySPY_utility/examples (GitHub).

Scripts

You can find useful scripts in CrySPY_utility/script (GitHub).

  • repeat_cryspy
    • extract_struc.py
      • print_pkl.py
        • pos2pkl.py
          • kpt_check.py
            CrySPY
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            • Installation
              • System requirements
                • Python
                • Structure optimizer
                • find_wy (optional)
              • CrySPY
                • CrySPY 1.3.0 or later
                • CrySPY 1.0.0 -- 1.2.5
                • CrySPY 0.10.3 or earlier
              • CrySPY utility (optional)
            • Tutorial
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                • Script to run
                • Firsrt run
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                • Check results
                • Append structures
                • Analysis and visualization
              • Evolutionary Algorithm (EA)
                • ASE on your local PC
                • Create next generation
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                • Analysis and visualization
              • Variable-composition evolutionary algorithm (EA-vc)
                • ASE on your local PC (Cu-Ag-Au)
                • ASE-CHGNet（Cu-Au）
                • Create next generation
                • Check results
                • Analysis and visualization
              • Bayesian Optimization (BO)
              • LAQA
              • Molecular crystal structure prediction
              • Random structure generation with MPI
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            • Interface
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                • Crossover (vc)
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              • Bayesian optimizaion (BO)
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            • Structure generation
              • struc_mode = crystal
              • struc_mode = mol
              • struc_mode = mol_bs
            • Features
              • Logging
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              • Restriction on interatomic distances
              • CrySPY_ID in job files
              • Structure generation with MPI parallelization
              • Enthalpy
              • As library
              • Interactive mode
            • Input file
              • File format
              • [basic] section
              • [structure] section
              • [VASP] section
              • [QE] section
              • [OMX] section
              • [soaip] section
              • [LAMMPS] section
              • [ASE] section
              • [EA] section
              • [BO] section
              • [LAQA] section
              • [option] section
              • Kpoint
            • Data format
              • Common data
                • Initial and optimized structure data
                • Result data
              • Random Search (RS)
              • Evolutionary algorithm (EA)
              • Bayesian Optimization (BO)
              • LAQA
              • Optional data
                • Energy step data
                • Structure step data
                • Force step data
                • Stress step data
            • CrySPY utility
              • repeat_cryspy
              • extract_struc.py
              • print_pkl.py
              • pos2pkl.py
              • kpt_check.py
            • FAQ
              • Can I change njob in the middle of the simulation?
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