v1.0

[deepanshs]

What's new

Features

• New feature supporting 2D sideband-sideband correlation simulations.
• New feature supporting user defined two-angle orientations for powder averaging, with
  added support of ASG triangular mesh integration.
• Support for gamma angle averaging. sim.config now holds a new number_of_gamma_angles attribute.
• Adds a new is_complex attribute to the ConfigSimulator class. Default value is True. When False,
  only the real part of the spectral is simulated. It provides a faster computation speed for simulations
  where imaginary part is always zero.
• Support for quadrupolar-shielding cross frequency interactions. freq_contrib includes
  new Quad_Shielding_cross_0, Quad_Shielding_cross_2, Quad_Shielding_cross_4 literals.
• Support for user-defined isotopes using the Isotope.register() method. See the simulation gallery for use cases and examples.
• Shortcuts for frequency contributions, such as Shielding, Isotropic, and cross.
  Sets of contributions can also be excluded by placing an exclamation mark in front of the string, for example "!Shielding" excludes shielding interactions.
• New functions for fitting Czjzek and Extended Czjzek tensor distribution models to experimental spectra.
  See the examples gallery for more information.
• A new DelayEvent added to the events library.
• A collection of utility functions for converting Cartesian tensor to Haeberlen, Mehring, and
  Maryland conventions and vice-versa.
• Support for python 3.11, 3.12, and 3.13

Simulator

• New instance method for the Simulator class -- .optimize() -- which pre-computes transition pathways before least-squares minimization. This improves the efficiency of least-squares minimization.

Czjzek and Extended Czjzek

• The Czjzek model now uses an analytical expression for calculating the probability distribution greatly improving quality and calculation speed.

Bug Fixes

• Fixed bug where MixingEnum class had no attribute json (Issue #260)
• Fixed 0Hz crash issue in apodization.
• Fix bug related to pydantic v2.0 validation.
• Fix latex build error in pdf docs.
• Fixed the bug where the csdm object origin offset was incorrectly set. The origin offset is now w_ref.
• Fix bug when calculating ppm scale for large reference offsets.

Additional updates

• Dropped support for python 3.7, 3.8, and 3.9 because they reached the end of their lifetime.

What's Changed

• Post-release updates by @deepanshs in Post-release updates #218
• djs/Gamma orientation averaging by @deepanshs in djs/Gamma orientation averaging #175
• STMAS pathway fix by @pjgrandinetti in STMAS pathway fix #229
• Bump codecov/codecov-action from 3.1.0 to 3.1.1 by @dependabot in Bump codecov/codecov-action from 3.1.0 to 3.1.1 #233
• djs/Linux build error fix by @deepanshs in djs/Linux build error fix #236
• Add check for experimental data by @mgiammar in Add check for experimental data #234
• Skip docs/introduction/fitting_example.rst test by @deepanshs in Skip docs/introduction/fitting_example.rst test #239
• djs/fix missing and outdated links by @deepanshs in djs/fix missing and outdated links #237
• Update pre-commit .yaml file by @mgiammar in Update pre-commit .yaml file #235
• djs/Setup cleanup by @deepanshs in djs/Setup cleanup #241
• Add rotation function for tensors and parent objects by @mgiammar in Add rotation function for tensors and parent objects #238
• Windows bug fix by @mgiammar in Windows bug fix #247
• Allow np.inf for 2D named methods by @mgiammar in Allow np.inf for 2D named methods #231
• djs/Fix large reference offset issue by @deepanshs in djs/Fix large reference offset issue #248
• Bump codecov/codecov-action from 3.1.1 to 3.1.3 by @dependabot in Bump codecov/codecov-action from 3.1.1 to 3.1.3 #246
• Pre-compute pathways for fitting by @mgiammar in Pre-compute pathways for fitting #242
• Store spin_multiplicity instead of spin for all Isotopes by @mgiammar in Store spin_multiplicity instead of spin for all Isotopes #252
• Quadrupolar cross-term interactions. by @deepanshs in Quadrupolar cross-term interactions. #221
• djs/test binaries build by @deepanshs in djs/test binaries build #254
• Bump codecov/codecov-action from 3.1.3 to 3.1.4 by @dependabot in Bump codecov/codecov-action from 3.1.3 to 3.1.4 #251
• Exclude zero weight pathways by @mgiammar in Exclude zero weight pathways #255
• Convert spectral dimension to periodic dimension by @deepanshs in Convert spectral dimension to periodic dimension #261
• djs/Tests for 1st order quad. by @deepanshs in djs/Tests for 1st order quad. #259
• Simplify Frequency Contributions by @mgiammar in Simplify Frequency Contributions #262
• Update documentation by @deepanshs in Update documentation #266
• Implement custom isotope as lookup table by @mgiammar in Implement custom isotope as lookup table #257
• Implement DelayEvent objects by @mgiammar in Implement DelayEvent objects #253
• djs/Fix latexpdf builds by @deepanshs in djs/Fix latexpdf builds #276
• djs/w_ref is the origin offset by @deepanshs in djs/w_ref is the origin offset #274
• djs/Update readme files links by @deepanshs in djs/Update readme files links #277
• Undo skip test (check why windows GitHub runner fail with SSL error) by @deepanshs in Undo skip test (check why windows GitHub runner fail with SSL error) #240
• Update astropy requirement from <=5.1 to <=5.3 by @dependabot in Update astropy requirement from <=5.1 to <=5.3 #279
• Disallow pydantic 2.0 by @mgiammar in Disallow pydantic 2.0 #282
• fixed 0Hz bug in apodization by @mVenetos97 in fixed 0Hz bug in apodization #286
• Bug fix for Mixing Enum class by @mgiammar in Bug fix for Mixing Enum class #270
• djs/Undo forced py3.7.16 for mac by @deepanshs in djs/Undo forced py3.7.16 for mac #280
• djs/Cancel concurrent jobs by @deepanshs in djs/Cancel concurrent jobs #281
• Update version requirements by @deepanshs in Update version requirements #296
• Update read the docs config by @deepanshs in Update read the docs config #295
• Bump docker/setup-qemu-action from 2 to 3 by @dependabot in Bump docker/setup-qemu-action from 2 to 3 #293
• Bump actions/checkout from 3 to 4 by @dependabot in Bump actions/checkout from 3 to 4 #292
• Bump conda-incubator/setup-miniconda from 2 to 3 by @dependabot in Bump conda-incubator/setup-miniconda from 2 to 3 #304
• djs/update requirements and skip 3.12 from built by @deepanshs in djs/update requirements and skip 3.12 from built #303
• Bump actions/setup-python from 4 to 5 by @dependabot in Bump actions/setup-python from 4 to 5 #306
• Bump github/codeql-action from 2 to 3 by @dependabot in Bump github/codeql-action from 2 to 3 #309
• Bump actions/upload-artifact from 3 to 4 by @dependabot in Bump actions/upload-artifact from 3 to 4 #310
• djs/Include sphere option for volume integration by @deepanshs in djs/Include sphere option for volume integration #311
• Support for python 3.12 and drop support for python 3.7 by @deepanshs in Support for python 3.12 and drop support for python 3.7 #298
• djs/update astropy version by @deepanshs in djs/update astropy version #312
• djs/rc0.8 build test by @deepanshs in djs/rc0.8 build test #313
• Cross terms by @pjgrandinetti in Cross terms #307
• Sphinx version update for RTD by @deepanshs in Sphinx version update for RTD #318
• Auto generate pdf test report by @deepanshs in Auto generate pdf test report #317
• Bump codecov/codecov-action from 3.1.4 to 3.1.6 by @dependabot in Bump codecov/codecov-action from 3.1.4 to 3.1.6 #320
• Bump codecov/codecov-action from 3.1.6 to 4.0.0 by @dependabot in Bump codecov/codecov-action from 3.1.6 to 4.0.0 #321
• Bump codecov/codecov-action from 4.0.0 to 4.0.1 by @dependabot in Bump codecov/codecov-action from 4.0.0 to 4.0.1 #324
• Djs/update code to match the draft by @deepanshs in Djs/update code to match the draft #319
• djs/add comments and code cleanup by @deepanshs in djs/add comments and code cleanup #326
• Add support for analytical czjzek distribution by @deepanshs in Add support for analytical czjzek distribution #327
• Bump codecov/codecov-action from 4.0.1 to 4.1.0 by @dependabot in Bump codecov/codecov-action from 4.0.1 to 4.1.0 #328
• djs/Allow user defined 3d spatial averaging scheme by @deepanshs in djs/Allow user defined 3d spatial averaging scheme #330
• djs/Add tests for mqmas, stmas affine matrix by @deepanshs in djs/Add tests for mqmas, stmas affine matrix #332
• Add not to each freq contrib by @deepanshs in Add not to each freq contrib #334
• Djs/quad csa cross tests by @deepanshs in Djs/quad csa cross tests #333
• Bump codecov/codecov-action from 4.1.0 to 4.1.1 by @dependabot in Bump codecov/codecov-action from 4.1.0 to 4.1.1 #335
• Add Extended Czjzek fitting example by @mgiammar in Add Extended Czjzek fitting example #189
• fix amplitude scaling by @deepanshs in fix amplitude scaling #337
• code unit test coverage by @deepanshs in code unit test coverage #336
• [WIP] Add least-squares minimization capabiliy for Czjzek and Extended Czjzek by @mgiammar in [WIP] Add least-squares minimization capabiliy for Czjzek and Extended Czjzek #285
• Djs/Code Optimization by @deepanshs in Djs/Code Optimization #339
• Bump codecov/codecov-action from 4.1.1 to 4.2.0 by @dependabot in Bump codecov/codecov-action from 4.1.1 to 4.2.0 #338
• Djs/sideband sideband correlation by @deepanshs in Djs/sideband sideband correlation #341
• Update README.md by @deepanshs in Update README.md #345
• remove support for py3.8 by @deepanshs in remove support for py3.8 #343
• Undo numexpr version by @deepanshs in Undo numexpr version #297
• Bump codecov/codecov-action from 4.2.0 to 4.3.1 by @dependabot in Bump codecov/codecov-action from 4.2.0 to 4.3.1 #342
• Update pytest requirement from <8.0 to <9.0 by @dependabot in Update pytest requirement from <8.0 to <9.0 #322
• Bump codecov/codecov-action from 4.3.1 to 4.4.0 by @dependabot in Bump codecov/codecov-action from 4.3.1 to 4.4.0 #347
• DJS/remove period from csdm dimension for simulations by @deepanshs in DJS/remove period from csdm dimension for simulations #348
• Bump codecov/codecov-action from 4.4.0 to 4.4.1 by @dependabot in Bump codecov/codecov-action from 4.4.0 to 4.4.1 #349
• Update docs by @deepanshs in Update docs #344
• Djs/MixingEvent redesign by @deepanshs in Djs/MixingEvent redesign #350
• Bump codecov/codecov-action from 4.4.1 to 4.5.0 by @dependabot in Bump codecov/codecov-action from 4.4.1 to 4.5.0 #351
• Code change for Numpy 2.0 compatibility by @deepanshs in Code change for Numpy 2.0 compatibility #353
• Mac intel and arm built tests by @deepanshs in Mac intel and arm built tests #355
• Support for mac arm arc builds on GitHub runner by @deepanshs in Support for mac arm arc builds on GitHub runner #357
• Update README.md by @deepanshs in Update README.md #356
• option for pydantic v2 by @deepanshs in option for pydantic v2 #360
• Add RotationEvent as an alias to MixingEvent by @deepanshs in Add RotationEvent as an alias to MixingEvent #365
• add tensor convention utilities by @pjgrandinetti in add tensor convention utilities #361
• Fix NaN issue on macOS by @deepanshs in Fix NaN issue on macOS #369
• fix windows access violation error by @deepanshs in fix windows access violation error #370
• Doc updates 2024 by @pjgrandinetti in Doc updates 2024 #368
• Default origin offset by @pjgrandinetti in Default origin offset #372
• Docs grammar fixes by @pjgrandinetti in Docs grammar fixes #371
• update Readme by @pjgrandinetti in update Readme #374
• Add test coverage by @deepanshs in Add test coverage #375
• Update version to 1.0.0rc1 by @deepanshs in Update version to 1.0.0rc1 #373
• py313 tests; drop py3.9 by @deepanshs in py313 tests; drop py3.9 #376
• add is_complex to configs by @deepanshs in add is_complex to configs #380
• Bug fix in czjzek fit by @deepanshs in Bug fix in czjzek fit #381
• Update docs by @deepanshs in Update docs #379
• update changelog by @deepanshs in update changelog #382
• Bump codecov/codecov-action from 4.5.0 to 4.6.0 by @dependabot in Bump codecov/codecov-action from 4.5.0 to 4.6.0 #383
• Add a new 2D simulation example to the gallery. by @deepanshs in Add a new 2D simulation example to the gallery. #386
• Convert all MHz defaults to Hz by @deepanshs in Convert all MHz defaults to Hz #385
• rem mon py by @deepanshs in rem mon py #390
• Djs/py313 by @deepanshs in Djs/py313 #387
• Add COSY and INADEQUATE docs pages by @mccarthy677 in Add COSY and INADEQUATE docs pages #389
• Update csdmpy version by @deepanshs in Update csdmpy version #391
• release prep by @deepanshs in release prep #392

Full Changelog: v0.7.0...v1.0

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This discussion was created from the release v1.0.