v1.0

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• djs/fix missing and outdated links by @deepanshs in #237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

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