1. CrySPY>
  2. Installation
  • Table of contents

Installation

Note

You need (CrySPY + Python environment + structure optimizer) in your workstation, super computer, etc.

Table of contents

  • 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)
                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
                •  
                •