Scripting with XHARPy

Contents:

• Basic Use
  • Activating a potential conda environment
  • Loading your data
  • Setting options
  • Refinement
  • Writing data to disk
• Constraints
  • Special Position Constraints
  • Position and ADP constraints
• Refinement Options
  • f0j_source
  • reload_step
  • core
  • extinction
  • max_dist_recalc
  • max_iter
  • min_iter
  • core_io
  • cutoff
• Options for f0j_calculations
  • custom_function
  • gpaw_mpi
  • gpaw
  • gpaw_spherical
  • iam
  • nosphera2_orca
  • qe
  • tsc_file