2.1.0

Major improvements and changes:

• Support for new codes
  • QChem can be used as quantum chemistry code.
  • Orca can now be used as L3 (CCSD(T)) code.
  • Upgrade to be compatible with official ASE v3.10.
  • Upgrade to be compatible with Molpro 2022.
• Improved UQ:
  • Added hindered rotor UQ formulation.
  • Improved tunneling uncertainty implementation.
  • Includes UQ in phase-space theory and collisional energy transfer parameters.
• Implemented Multi-conformer TST.
• PES postprocess and analysis:
  • Perform T1 diagnostics statistics at the end of a PES execution.
  • Perform L2-L3 energy difference analysis statistics.
• Improved installation:
  • Use official ASE version instead of custom one.
  • Make conda and pip packages.
• PES postprocess and analysis:
  • Added interactive PES graph visualization through PESViewer.

Minor improvements:

• Homolytic scissions are now treated as reaction families (hom_sci family).
• Improved robustness of templates and reaction recipes.
• Allow to run locally by just checking files.
• Avoid performing Optimize on skipped chemids.
• Allow small negative frequencies (> -50 cm-1) for wells.
• Added chirality check.
• Retry some failed calculations with cartesian coordinates.
• Improved documentation and message printing/logging.

Bug fixes.