Issues

• Major rework of forcefields needed

  ajkerr0/kappa#110 · Filter by author ajkerr0 opened on May 22, 2018

• Should be able to remove zero modes more easily

  ajkerr0/kappa#109 · Filter by author ajkerr0 opened on Mar 5, 2018

• Redundant build code in molecule.py

  ajkerr0/kappa#108 · Filter by author ajkerr0 opened on Feb 19, 2018

• Consider a different recursive algorithm to accumulate the desired number of valence states in bond type assignment

  ajkerr0/kappa#107 · Filter by author ajkerr0 opened on Jan 18, 2018

• Dihedral ff parameters do not get assigned as intended in some molecules

  ajkerr0/kappa#98 · Filter by author ajkerr0 opened on Feb 18, 2017

• Missing special consideration of special chemical groups in parameter assignment

  ajkerr0/kappa#90 · Filter by author ajkerr0 opened on Oct 20, 2016
  3

• Missing consideration of improper torsionals in energy calculations

  ajkerr0/kappa#86 · Filter by author ajkerr0 opened on Oct 11, 2016

• Forcefield object is not needed in Molecule instantiation

  ajkerr0/kappa#82 · Filter by author ajkerr0 opened on Sep 20, 2016
  1

• Missing total vectorization of the thermal conductivity calculation

  priority:low
  ajkerr0/kappa#73 · Filter by author ajkerr0 opened on Sep 3, 2016
  6

• Missing bond type consideration in atom type perception

  ajkerr0/kappa#72 · Filter by author ajkerr0 opened on Aug 30, 2016
  1

• Consider putting antechamber code in self-contained package

  ajkerr0/kappa#69 · Filter by author ajkerr0 opened on Aug 29, 2016

• Missing handling of zero-modes

  ajkerr0/kappa#64 · Filter by author ajkerr0 opened on Aug 15, 2016
  3

• Missing electric charge parameterization

  ajkerr0/kappa#60 · Filter by author ajkerr0 opened on Aug 9, 2016

• Missing possible molecule 'welding' function

  ajkerr0/kappa#59 · Filter by author ajkerr0 opened on Aug 9, 2016

• Missing line search via Brent's Method

  enhancement
  ajkerr0/kappa#52 · Filter by author ajkerr0 opened on Aug 1, 2016
  5

• New name for package/repo

  ajkerr0/kappa#4 · Filter by author ajkerr0 opened on May 26, 2016