pyflosic/fodMC: fodMC release v.1.0.0

Features

• Efficient generation of Fermi-orbital descriptors
  • Generation typically takes seconds
• Allows for any kind of bond arrangement to be initialized
  • One can distinguish different bond orders; important when the bond order is unclear (double bond, triple bonds, etc.)
• Minimal input: User only needs to provide information about multiple bonds
  • All single bonds are automatically initialized
  • Lone FODs are initialized automatically. This usually works well, but there are cases where it doesn't.
  • Always double-check the generated guess!
• Highly symmetry guesses
  • Trying to obtain the best possible starting guesses for FLO-SIC calculations
• Periodic boundary conditions are available

Future developments

• Better structural motifs for core FODs (especially for transitions metals and beyond); current understanding of these systems is limited.
• Reduce/simplify user input