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
                    CrySPY
                    • Home
                    • Version information
                      • 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
                    • 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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