Conda release

[xiki-tempula]

I'm thinking of making a conda release. I wonder where do we want to release it to?
Conda-forge, bioconda or Omnia?

[orbeckst]

conda-forge

[xiki-tempula]

@jan-janssen Many thanks for porting the alchemlyb to conda-forge and your contribution is very much appreciated.
I think it would be even more helpful if you could open an issue in the alchemlyb before porting it to conda-forge so we could update the doc accordingly.
In addition, it might be better that for the conda feedstock, the tarball file is pulled from github instead of the pypi, so we can have centralised management of the distributions.

[orbeckst]

Does a feedstock already exist? Can you link it here?

pulling from PyPi is fine with me, that’s how we do it with MDAnalysis, the regro cf autotick bot will then also easily create new releases automatically (might also work with GitHub tar balls, not sure).

[xiki-tempula]

@orbeckst It is this one https://github.com/conda-forge/alchemlyb-feedstock.

[jan-janssen]

@xiki-tempula , @orbeckst I am happy to add you both as maintainers to the conda feedstock. Just give me a quick feedback who I should add.

Regarding building from pypi, the main advantage is that conda then knowns to look for a setup.py file, so we can automate a lot of the processes on the conda site. But once the recipe is generate I am also fine with using the GitHub repository.

[orbeckst]

@jan-janssen can you please add me as a maintainer?

building from PyPi is totally fine with me.

[orbeckst]

@jan-janssen do you have a twitter handle that you want mentioned when I tweet about alchemlyb next time? Many folks will be very happy to hear that there‘s conda support available.

[jan-janssen]

Done - and yes I have a Twitter account - @Jan_J but I rarely use it these days.

[orbeckst]

Thanks!

[orbeckst]

I updated https://github.com/alchemistry/alchemlyb/wiki/Developer-Guide#release-management with the conda-forge information.

We should add some badges to the README and some information to the installation instructions that conda packages are available.

[orbeckst]

I tried a fresh conda install alchemlyb on macOS-64 with python 3.9 but only managed to install 0.6.0, even though the 0.7.0 package is available at https://anaconda.org/conda-forge/alchemlyb/files . Has anyone here (or @IAlibay ) been able to install the 0.7.0 conda package?

[IAlibay]

I tried a fresh conda install alchemlyb on macOS-64 with python 3.9 but only managed to install 0.6.0, even though the 0.7.0 package is available at https://anaconda.org/conda-forge/alchemlyb/files . Has anyone here (or @IAlibay ) been able to install the 0.7.0 conda package?

Looks like a major outage for conda-forge's CDN cloning pipeline: https://conda-forge.org/status/

I suspect there will be a backlog in new packages until it's resolved.

[jan-janssen]

The issue seem to be fixed now - can you test it again.

[IAlibay]

Looks good to me!

──────────────────────────────────────────────────────────────────────────
  Install:
──────────────────────────────────────────────────────────────────────────

  + alchemlyb    0.7.0  pyhd8ed1ab_0      conda-forge/noarch        53kB
  + nomkl          1.0  h5ca1d4c_0        conda-forge/noarch         4kB
  + numexpr      2.8.3  py38h97b1c41_100  conda-forge/linux-64     138kB
  + pymbar       3.0.7  py38h71d37f0_0    conda-forge/linux-64     123kB

edit tests are passing too:

 313 passed, 1 xpassed, 3267 warnings in 311.12s (0:05:11)

[orbeckst]

Worked for me, too!

Thank you, everyone.