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@corinwagen corinwagen released this 22 Jan 14:38
· 107 commits to master since this release
v0.2.9
6e53914

Minor changes:

  • MP2, MP3, MP4, CI, and CC energies can now be read from Gaussian.
  • Vibrational mode intensities and dipole vectors can now be read from Gaussian.
  • cctk.Molecule now has a function atoms_moving_in_imaginary which returns a list of atomic numbers moving in the imaginary.
  • Miscellaneous bugfixes to cctk.GaussianFile.read_file() have been applied.
  • get_avg_mass() and get_z_from_mass() have been applied to cctk.helper_functions to convert between average elemental weight and atomic number.
  • cctk.Molecule limit_solvent_shell() now lets you focus the solvation on a specific solute atom.
  • cctk.XYZFile now has a function write_ensemble_to_file() which generates MOLDEN-compatible .xyz trajectories.
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