Major release with many new features and bug fixes
- Relaxation
- Added initial support for fitting [using [Streamfitter](https://github.com/varioustoxins/Streamfitter)] this uses the NEF provisional data series format [command: series build]
- Added a tool to build a NEF [provisional] data series format from spectra [aka peak lists] [command: series build]
- Multi file streams
- Added the ability to save a series of NEF files from a multi entry stream [command save]
- Added the ability to stream multiple NEF files from BMRB entries [command nmrstar project]
- Documentation & Project
- NEF-Pipelines has a citation record
- Add an initial version of design doc for NEF-Pipelines describing the internals of the pipe commands within the pipeline
- The project is now automatically tested on python 3.9-3.12 and Linux and MacOS as a matrix hsing GitHub Actions
- MARS and Fasta
- Fasta output and input to NEF-Pipelines supports round tripping of chain ids [chain_codes] and chain starts via a custom header
- Mars has a command to read in a sequence from its Fasta file [including round tripping if written by NEF-Pipelines] [command mars import sequence]
- Better support of a variety of Fasta headers (including PDB/RCSB headers)
- Fasta input and output the entry_id of the NEF stream is saved as the entry name of the fasta file
- Mars sequence exports has better error handling [command: mars export sequence]
- Fasta has improvement to the sequence handling [molecule type per sequence] and provides a python pipe command
- Simulations
- The command `simulate peaks` replaces the command `shifts make_peaks` [mostly a rename]
- Types of spectra are now arguments to `simulate peaks` not options and the command has better error messages and case-insensitive matching of spectra names [where possible]
- Simulation of unlabelling spectra added [command: simulate unlabelling]
- NMRStar and the BMRB
- Add the ability to read BMRB sequences, shifts and projects [currently shifts and sequences] [commands: nmrstar import sequences and nmrstar import shifts]