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  • Table of contents

Scripts

Table of contents

  • extract_struc.py
    • pos2pkl.py
      • kpt_check.py
        • repeat_cryspy
          • print_pkl.py
            CrySPY
            • Home
            • About CrySPY
              • Crystal structure prediction
              • Searching algorithms
              • Interface
              • Logo
            • Version information
              • Version 1.3.0
              • Version 1.2.5
              • Version 1.2.4
              • Version 1.2.3
              • Version 1.2.2
              • Version 1.2.1
              • Version 1.2.0
              • Version 1.1.1
              • Version 1.1.0
              • Version 1.0.0
              • Version 0.10.3 or earlier
            • 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
              • Random Search (RS)
                • ASE in your local PC
                • soiap in your local PC
                • VASP
                • QE
                • OpenMX
                • LAMMPS
                • External program
                • Check cryspy.in
                • Script to run
                • Firsrt run
                • Submit job
                • Check results
                • Append structures
                • Analysis and visualization
                • Load external data
              • Evolutionary Algorithm (EA)
              • Bayesian Optimization (BO)
              • LAQA
              • Molecular crystal structure prediction
              • Random structure generation with MPI
            • Seaching algorithms
              • Random search (RS)
              • Evolutionary algorithm (EA)
              • Bayesian optimizaion (BO)
              • LAQA
            • Structure generation
              • struc_mode = crystal
              • struc_mode = mol
              • struc_mode = mol_bs
            • Features
              • Logging
              • Backup
              • Clean
              • Restriction on interatomic distances
              • CrySPY_ID in job files
              • Structure generation with MPI parallelization
              • Enthalpy
              • As library
            • 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
              • Examples
                • ase_chgnet_Sr4Co4O12
                • ase_Cu8_RS
                • soiap_Si8_RS
                • soiap_Si8_RS_mindist
                • vasp_Na8Cl8_RS
                • vasp_Sr4O4_RS_pv_term
                • qe_Si8_RS
                • qe_benzene_2_RS_mol
                • qe_Sr4O4_RS_pv_term
                • qe_Si16_LAQA
              • Scripts
                • extract_struc.py
                • pos2pkl.py
                • kpt_check.py
                • repeat_cryspy
                • print_pkl.py
            • FAQ
              • Can I change njob in the middle of the simulation?
            Link
            • GitHub repo
            • GitHub discussions
            • CrySPY utility
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