1. CrySPY>
  2. Features
  • Table of contents

Features

Table of contents

  • Logging
    • Backup
      • Clean
        • Restriction on interatomic distances
          • Job file auto-rewriting
            • Structure generation with MPI parallelization
              • Enthalpy
                • As library
                  • Interactive mode
                    • Re-plot convex hull
                      • Charge neutrality condition
                        • Skip calculations
                          CrySPY
                          • Home
                          • Version information
                            • Version 1.4.2
                            • 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）
                              • VASP（Fe-Al）
                              • QE（Fe-Al）
                              • 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
                            • Job file auto-rewriting
                            • Structure generation with MPI parallelization
                            • Enthalpy
                            • As library
                            • Interactive mode
                            • Re-plot convex hull
                            • Charge neutrality condition
                            • Skip calculations
                          • 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
                          •  
                          •