Welcome to SPINNER’s documentation!

Contents

• 1. Installation
  • 1.1 Download SPINNER
  • 1.2 Python requirements
  • 1.3 C++ compilers
  • 1.4 Python binding of randSpg and LAMMPS (important)
    • 1.4.1 Install randSpg
    • 1.4.2 Install LAMMPS
• 2. Execution of SPINNER
  • 2.1 Required input files
    • 2.1.1 Input file
    • 2.1.2 Input directory
    • 2.1.3 src directory
  • 2.2 Running SPINNER
• 3. Input file details
  • 3.1 Directories (required)
  • 3.2 Structure of the evolutionary search (required)
  • 3.3 Defining material system (required)
  • 3.4 Initial volume (required)
  • 3.5 Distance constraint
  • 3.6 Fraction of operators
  • 3.7 Specific setting for mutation operators
    • 3.7.1 Random generation
    • 3.7.2 Crossover
    • 3.7.3 Conditional permutation
  • 3.8 Energy criteria for survival and inheritance
  • 3.9 Similarity metric
  • 3.10 Relaxation option
  • 3.11 Vacuum constraint
  • 3.12 Antiseed option
  • 3.13 Continue calculation
• 4. Output files
  • 4.1 Energy and volume data
  • 4.2 Structure files
  • 4.3 Time log
  • 4.4 Input information
  • 4.5 Etc output files
  • 4.6 Directories and files for calculation (does not contain information)
• 5. Examples