User Guide

Contents:

• Compiling and installing
  • Requirements
  • Recommended
  • Procedure
• Seting up Pylada
  • Setting up IPython
  • Running external programs
  • Running MPI calculations
  • Running different MPI calculations side-by-side
  • Setting up Pylada with PBS/Slurm
• Creating and Manipulating crystal structures
  • Playing with the crystal structure
  • More advanced structure manipulation methods
  • Example: Iterating over the shells of a core-shell nanowire
• Interface to VASP
  • A fast primer
  • Configuring Pylada for VASP
  • Reading from pre-existing VASP files
  • Creating and Setting up the vasp functional
  • Executing a VASP calculation
  • Extracting results from VASP calculations
  • A *meta*-functional: Strain relaxation
  • Example: Epitaxial relaxation method
• Interface to CRYSTAL
  • Configuring Pylada for CRYSTAL
  • CRYSTAL’s approach to crystal structures
• Organized high-thoughput calculations: job-folders
  • Prep
  • Creating and accessing job-folders
  • Making a job-folder executable
  • Saving and loading folders
• IPython high-throughput interface
  • Prep
  • Manipulating job-folders
  • Launching calculations
  • Collecting results