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@corinwagen corinwagen released this 23 Mar 11:15
· 390 commits to master since this release
v0.1.3
ab9a1b4

Major changes:

  • GaussianFile's molecules attribute can now be either Ensemble or ConformationalEnsemble, depending on if the individual molecules are compatible or not.
  • Multiple structures can now be written to the same file using Link1 syntax with the GaussianFile.write_ensemble_to_file() command.
  • Molecule atomic_numbers and geometries are now indexed from 1 internally using a custom subclass of numpy.ndarray called cctk.OneIndexedArray.

Minor changes:

  • Two new tutorials have been added.
  • More preloaded groups have been added (Cl, Br, F, I, SF5, SO3H).
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