1. CrySPY>
  2. Version information
  • Table of contents

Version information

Table of contents

  • 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
                        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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