1. CrySPY>
  2. Features
  • Table of contents

Features

Table of contents

  • Logging
    • Backup
      • Clean
        • Restriction on interatomic distances
          • CrySPY_ID in job files
            • Structure generation with MPI parallelization
              • Enthalpy
                • As library
                  • Interactive mode
                    • Re-plot convex hull
                      • Charge neutrality condition
                        CrySPY
                        • Home
                        • Version information
                          • Version 1.4.1
                          • Version 1.4.0
                          • 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 on your local PC
                            • soiap on your local PC
                            • VASP
                            • QE
                            • OpenMX
                            • LAMMPS
                            • Check cryspy.in
                            • Script to run
                            • Firsrt run
                            • Submit job
                            • Check results
                            • Append structures
                            • Analysis and visualization
                          • Evolutionary Algorithm (EA)
                            • ASE on your local PC
                            • Create next generation
                            • Check results
                            • 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
                          • Interactive mode (Jupyter Notebook)
                        • Interface
                        • Search algorithms
                          • Random search (RS)
                          • Evolutionary algorithm (EA)
                            • Crossover
                            • Permutation
                            • Strain
                            • Tournament selection
                            • Roulette selection
                          • Variable-composition evolutionary algorithm (EA-vc)
                            • Crossover (vc)
                            • Addition
                            • Elimination
                            • Substitution
                          • 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
                          • Interactive mode
                          • Re-plot convex hull
                          • Charge neutrality condition
                        • 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?
                        • Logo
                        Link
                        • GitHub repo
                        • GitHub discussions
                        • CrySPY utility
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