nmrsim

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Calls to nmrsim.qm.hamiltonian_sparse generate debugging spam statements: ``` From hamiltonian_sparse: Lz is type: Lproduct is type: ```

sametz

Added an alternative way to generate first-order multiplets with better scaling

3

The current method of generating multiplets (splitting multiple times into doublets) scales exponentially with the multiplicity. An alternative way to generate multiplets was implemented using binomial coefficients. It's faster for...

RaphaelRobidas

Bumps [pypa/gh-action-pypi-publish](https://github.com/pypa/gh-action-pypi-publish) from 1.8.5 to 1.8.8. Release notes Sourced from pypa/gh-action-pypi-publish's releases. v1.8.8 :nail_care: Cosmetic output improvements In pypa/gh-action-pypi-publish#167, @​woodruffw introduced a nudge-warning encouraging people to start using secretless publishing...

dependabot[bot]

some hacking for ease of use and output

1

I have adapted the code so 1. I have a function that builds spin system matrices from shifts, degeneracy and coupling 2. I have modified the output routines so you...

varioustoxins

Running the demo Jupyter notebooks, the following type of error was seen when plotting "stick"-style plots: ``` /srv/conda/envs/notebook/lib/python3.7/site-packages/matplotlib/cbook/deprecation.py:107: MatplotlibDeprecationWarning: stem() got an unexpected keyword argument 'use_line_collection'. This will raise a...

sametz

Feat: Add support for spin-1 nuclei

1

This Pull Request introduces significant enhancements to `nmrsim` to enable the simulation of spin-1 nuclei as well as mixed-spin systems, such as those involving both proton (1H) and deuterium (2H)...

klemenpe

General: Moved peak width at half height values into the peaklist variables to allow for peak-wise (and therein multiplet-wise) width control. Peaklist handling methods and functions have been adapted to...

mwhayward