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
                  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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