1.0.0

Changes relative to 1.0.0-alpha Pre-release

NEW FEATURES:

• new wrapper for ORCA, An ab initio, DFT and semiempirical SCF-MO package (together with Philipp Traber, FSU Jena)

MAJOR FIXES:

• introducing consistency in the energy units (always eV, independently from utilized software)
• renaming following parameters:
  • smile -> smiles
  • smart_torsion -> smarts_torsion
  • smart_cistrans -> smarts_cistrans
  • filter_smart_torsion -> filter_smarts_torsion

Older parameter input files remain valid.

1.0.0-alpha Pre-release

Changes relative to v0.1:

• new parameter file style
• one genetic algorithm run script, independent from the selected energy function and stage of the run
• flexible number and kind of degrees of freedom
• generation of diverse pyranose ring conformations (in collaboration with Mateusz Marianski)
• ...