release 1.0

[orbeckst]

Create a 1.0 release (we have a reasonably stable API).

• This would be the last release that supports pymbar 3 (see pymbar 4.0 and API changes? #205 ).
• Should contain the ABFE workflow.

Release management

• updated CHANGES
• tagged 1.0.0
• checked testpypi version
• created release on GitHub
• created conda package (reviewed and merged the cf-regro commit to the conda-forge repo for the conda package)
• announced in forum

[orbeckst]

@xiki-tempula @DrDomenicoMarson what should be accomplished before we can release a 1.0? Those issues/PRs should be added to the 1.0.0 milestone.

[xiki-tempula]

For 1.0.0, we need

• I will need to get new PR to resolve Default the unit of the plotting function to None #247 (@DrDomenicoMarson If you have time to work on this issue, I'm happy to review it)
• and to merge PR add R_c (convergence fraction) convergence analysis #239 (I will work on this weekend)

We can leave PR #254 to a later date as it is not important.

[orbeckst]

Sounds sensible. Could you please adjust the milestone tags as necessary, @xiki-tempula ?

[DrDomenicoMarson]

I think we need to have a somewhat definitive solution/workaround for issue #242 before 1.0.0, I'm waiting for a definitive response from AMBER developers. Tomorrow I'll better explain the situation in the relevant thread, and I'll try to propose a reliable solution!

[xiki-tempula]

@DrDomenicoMarson The 1.0.0 is just to make the API stable. For #242, if it is too difficult, we could just do a 1.0.1. But it would be really helpful if this could be done before 1.0.0.

[xiki-tempula]

I'm fine with a 1.0 release. As usual, I would imagine that 1.0.1 release will soon follow.

[orbeckst]

The 1.0.0 release is now available. It should be on conda-forge within a day or so.

@DrDomenicoMarson do you have a twitter handle so that I can give you some credit in the announcement tweet?

[DrDomenicoMarson]

Wow, that was quick :-)
My Twitter handle is DomenicoM87!

[orbeckst]

Thanks. I am still waiting for conda-forge https://github.com/conda-forge/alchemlyb-feedstock/ (there's an automated process that creates a PR from the PyPi package but it typically has a couple of hours backlog)

[orbeckst]

Manually working on the cf package in conda-forge/alchemlyb-feedstock#6

[orbeckst]

Cf package for 1.0.0 is now available https://anaconda.org/conda-forge/alchemlyb/files

[orbeckst]

All done, I even tweeted about it.