votca/PyVOTCA

Issues

• Move the permutation calculation out of the get_gradient method

  #29 opened 4 years ago by felipeZ
  0

• Allow nested dot notation for Options

  #31 opened 4 years ago by felipeZ
  0

• Make examples run as test

  #27 opened 4 years ago by felipeZ
  0

• Electron-Phonon coupling

  #14 opened 4 years ago by gtirimbo
  1

• Add reader/writer for orca gradient and Hessian

  #22 opened 4 years ago by baumeier
  8

• BUG: visualizion plot_absorption_gaussian

  #21 opened 4 years ago by felipeZ
  9

• Naming

  #17 opened 4 years ago by junghans
  4

• Enforce Python conventions

  #19 opened 4 years ago by felipeZ
  0

• Options for using orca as dft package

  #10 opened 4 years ago by baumeier
  1

• Move data and data manipulation function

  #11 opened 4 years ago by baumeier
  1

• Absorption spectrum with Gaussian profile

  #2 opened 4 years ago by baumeier
  0

• add_atom() broken

  #6 opened 4 years ago by baumeier
  0

• HDF5 reading broken

  #7 opened 4 years ago by baumeier
  0

• Single particle spectrum plot

  #4 opened 4 years ago by baumeier
  0

• Absorption spectrum with FuQu lineshape

  #3 opened 4 years ago by baumeier
  0