Issues

• Czjzek fit returns mean_isotropic_chemical_shift with the wrong sign

  deepanshs/mrsimulator#465 · Filter by author pjgrandinetti opened on Sep 14, 2026

• Affine scale factor is included in fitting parameters

  deepanshs/mrsimulator#314 · Filter by author mccarthy677 opened on Jan 24, 2024

• Allow sim.config.integration_density = 0

  deepanshs/mrsimulator#272 · Filter by author mgiammar opened on Jun 15, 2023

• Include experimental pre-processing examples in the documentation

  documentation
  deepanshs/mrsimulator#264 · Filter by author mgiammar opened on Jun 1, 2023 · v0.8

• Improve test coverage for STMAS method

  maintenance
  deepanshs/mrsimulator#222 · Filter by author deepanshs opened on Jul 31, 2022

• Support for multi-dimensional (>2) SpectralDimension simulation.

  enhancement
  deepanshs/mrsimulator#220 · Filter by author deepanshs opened on Jul 24, 2022

• Optimize code for gamma angle averaging

  enhancementfeatureoptimization
  deepanshs/mrsimulator#219 · Filter by author deepanshs opened on Jul 24, 2022

• Add mixing events to the library method

  deepanshs/mrsimulator#215 · Filter by author deepanshs opened on Jul 20, 2022 · v0.8
  1

  

• Add a linear interpolation scheme for probability distribution approximation

  optimization
  deepanshs/mrsimulator#212 · Filter by author deepanshs opened on Jul 19, 2022 · v0.8
  1

  

• Include a new set_state attribute to sim.config

  enhancementoptimization
  deepanshs/mrsimulator#211 · Filter by author deepanshs opened on Jul 19, 2022 · v0.8

• Add a custom EulerAngles class

  enhancement
  deepanshs/mrsimulator#208 · Filter by author deepanshs opened on Jul 19, 2022 · v0.8

• Documentation - 2D experiment examples such as COSY and INADEQUATE

  deepanshs/mrsimulator#201 · Filter by author pjgrandinetti opened on Jul 10, 2022
  1

• Fast MQ-MAS simulations in the static-limit approximation

  deepanshs/mrsimulator#196 · Filter by author pjgrandinetti opened on Jul 9, 2022
  2

• pprint of get_symmetry_pathway result

  enhancement
  deepanshs/mrsimulator#190 · Filter by author pjgrandinetti opened on Jul 3, 2022
  

• method symmetry pathway plot, d pathways needs to show tic at every integer

  enhancement
  deepanshs/mrsimulator#187 · Filter by author pjgrandinetti opened on Jul 2, 2022 · v0.8
  

• Simplifying transition pathways by adding weights pathways which are the same except where p=0

  enhancementoptimization
  deepanshs/mrsimulator#166 · Filter by author mgiammar opened on May 23, 2022 · v0.8

• Test for signal amplitude intensity for 2D simulations.

  deepanshs/mrsimulator#135 · Filter by author deepanshs opened on Mar 22, 2022 · v0.8
  1

• Create conda recipe for mrsimulator

  help wanted
  deepanshs/mrsimulator#68 · Filter by author deepanshs opened on Jun 3, 2021
  2

• Import NMR data from vendor files

  help wanted
  deepanshs/mrsimulator#58 · Filter by author deepanshs opened on May 12, 2021
  5

  

• Automatically create SpinSystem objects from Gaussian and CASTEP outputs.

  enhancementgood first issuehelp wanted
  deepanshs/mrsimulator#21 · Filter by author deepanshs opened on Jul 7, 2020
  3