Releases: deepanshs/mrsimulator
Releases · deepanshs/mrsimulator
v0.3.0.dev0
Changelog
- Renamed
Dimension
class toMethod
class. - Renamed
dimensions
attribute from Simulator class tomethods
. - New methods for simulation the NMR spectrum. Two build-in methods,
BlochDecaySpectrum
andBlochDecayCentralTransitionSpectrum
. 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
, andZeemanState
classes. - Every class now includes a
reduced_dict()
method.
v0.2.1
v0.2.0
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
Initial release
Merge pull request #7 from DeepanshS/v0.1.1merge_restructure V0.1.1merge restructure: Using OpenBlas libraries