[dependabot]

Updates the requirements on isospecpy to permit the latest version.

Changelog

Sourced from isospecpy's changelog.

This file lists major changes between releases, for a full list see git log.

2.1.4

• Add charge parameter in Python and R

2.1.3

• Bugfix for large envelopes crashing under Python in specific circumstances
• Implement stochastic envelopes in C++ and Python

2.1.2 (R-only release)

• Workaround for CRAN threatening to remove package because of C++11 function usage, in spite of C++14 being clearly listed in SystemDependencies

2.1.1

• Speed improvements
• Bugfixes
• Support for calculating basic statistics of FixedEnvelopes
• Support for negative atom counts in formulas in Python. This is useful in conjunction with FASTA argument, to represent protein modification

2.1.0

• Support for using nominal mass in calculations
• FASTA file parsing
• More speed improvements
• Support for Wasserstein distance
• Basic operations on fixed envelopes (addition, normalization, convolution...)

2.0.1 (R-only release)

• Fix compilation of IsoSpecR on Windows

2.0.0

• Major algorithmic improvements in IsoLayered
• Added support for fixed envelopes, restored quicktrim option
• R now returns probabilities instead of logprobabilites by default
• Some API changes
• Performance improvements and bugfixes all over the place

1.9.3 (C++/Python-only release)

• Improve API and examples for radiolabelling in C++/Python

1.9.2

• Mostly documentation improvements

... (truncated)

Commits

• f11d056 Merge pull request #66 from michalsta/main
• d483057 Merge ci_wheels: fix wheel-test CI hang and add hang guardrails
• c173f60 Stop feeding per-call array sizes into cffi type strings (real fix for the wh...
• 11ef4b2 CI: bound wheel-test hang risk and remove lazy-init locks on the first-call path
• fd8a5d1 Missing files
• af53463 More CI work
• 759258b More CI fixes
• b335b50 CI fixes
• 323f012 Help clang's optimizer a bit
• eb02a99 Optimizations
• Additional commits viewable in compare view

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