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Releases: deepanshs/mrsimulator

v0.3.0.dev0

29 May 17:29
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v0.3.0.dev0 Pre-release
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Changelog

  • Renamed Dimension class to Method class.
  • Renamed dimensions attribute from Simulator class to methods.
  • New methods for simulation the NMR spectrum. Two build-in methods, BlochDecaySpectrum and BlochDecayCentralTransitionSpectrum. The Bloch decay spectrum simulates all p=Δm=-1 transition pathways, while the Bloch decay central transition selective spectrum simulates all transition pathways with p=Δm=-1 and d=0.
  • Improved simulation performance.
  • Fixed bug resulting from the rotation of the fourth rank tensor with non-zero euler
    angles.
  • New Isotope, Transition, and ZeemanState classes.
  • Every class now includes a reduced_dict() method.

v0.2.1

02 Mar 14:33
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minor error fix

v0.2.0

22 Nov 18:50
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v0.2.0

  • Added more isotopes to the simulator. Source NMR Tables (https://apps.apple.com/bn/app/nmr-tables/id1030899609?mt=12)
  • Added two new keywords: 'atomic_number' and 'quadrupole_moment'
  • Renamed the class Spectrum to Dimension
  • Added documentation for every class.
  • Added examples for simulating NMR quadrupolar lineshapes.
  • Added amplitude normalization. The spectral amplitudes no longer change when
    integral_density, integral_volume, number of sidebands, or number of points
    along the dimension is changed.
  • Removed plotly-dash app to its own repository.

v0.1.3

03 Nov 23:52
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  • Fixed missing files from source tar when using pip.

Initial release

15 Oct 18:21
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Merge pull request #7 from DeepanshS/v0.1.1merge_restructure

V0.1.1merge restructure: Using OpenBlas libraries