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New release?

Open bjodah opened this issue 2 years ago • 1 comments

@bertiewooster you mentioned that you'd like to see a new release? I'm happy to mint one, but if @jeremyagray is interested in getting push rights to the PyPI package as well, I guess this might be a good opportunity. It would also enhance the bus factor of ChemPy. :)

I don't think the changes in the parser need to be considered as a breaking change, so from that point we might simply call the next version v0.8.3, but I'm also fine naming it v0.9.0 to signal a significant update. Looking at changes in master since v0.8.2, a suggestion for the entry in CHANGES.rst would be:

  • Updated parser: chemical formulae can now accept fractional stoichiometries, cage structures and more.
  • Table of elements updated with symbols and names for the (probably) last synthetic elements.

bjodah avatar Mar 29 '22 16:03 bjodah

@bjodah yes, I think @jeremyagray's greatly-improved parser merits a release. Personally I would name it 0.9.0 because it is a significant update to a core function.

Thanks for starting the release notes. I suggest adding a sentence to the parser note:

  • Updated parser: chemical formulae can now accept fractional stoichiometries, cage structures and more. Also, invalid chemical formulae (for example, Ch4; note that the h is not capitalized and there is no element Ch) will now raise an error rather than being interpreted as valid and only including the last valid element (C).
  • Table of elements updated with symbols and names for the (probably) last synthetic elements.

bertiewooster avatar Mar 31 '22 01:03 bertiewooster