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v0.6.0
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@deepanshs deepanshs released this 26 May 19:03
· 1413 commits to master since this release
v0.6.0
3562d6e

What's new

  • ⭐ Improved simulation performance. ⭐ See our benchmark.
  • Simulation of one-dimensional spectra of coupled spin systems. The frequency contributions from the coupled sites include weak J-couplings and weak dipolar couplings.
  • New Coupling class.
  • Added a new Sites class that holds a list of Site objects. The Sites class method, to_pd(), exports the sites as a pandas data frame.
  • A new method, sites(), is added to the Simulator object, which returns a list of unique Site objects within the Simulator object across multiple spin systems.
  • Added three new arguments to the single_site_system_generator() method,
    'site_labels', 'site_names', and 'site_descriptions'.

Changes

  • The SpinSystem.get_isotopes method from the SpinSystem object will now return Isotope objects by default. Use the symbol=True argument of the method to get a list of string isotopes.
  • The to_freq_dict() function is deprecated.
  • The D symmetry of the transition_query attribute from the Method2D method is now None by default.
  • BlochDecayCTSpectrum is an alias for BlochDecayCentralTransitionSpectrum class.

Bug fixes

  • Fixed a bug related to the get_spectral_dimensions() utility method in cases when CSDM dimension objects have negative increment.
  • Fixed a bug resulting in the non-conserved spectral area after a Gaussian apodization.
  • Fixed a bug in Gaussian apodization, which raised an error when the FWHM argument is a scalar.
  • Fixed bug causing multi-dataset fit to fail.
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