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sponce24 / aiida-abinit

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Please release v0.2.0 proper #13

Closed chrisjsewell closed 1 year ago

chrisjsewell commented 1 year ago

Heya @sponce24, could you release a v0.2.0 to PyPI? I need a "non-prerelease" version, for use with https://github.com/aiidateam/aiida-common-workflows

chrisjsewell commented 1 year ago

I'd not also, if you want, you are welcome to transfer the package to https://github.com/aiidaplugins, this is just a central organisation to house plugins, that are not "officially" maintained by the aiidateam

sponce24 commented 1 year ago

Hello @chrisjsewell The version aiida-abinit 0.2.0a1 has been on PyPI for a long time https://pypi.org/project/aiida-abinit/ It is not a pre-release version. Is it ok to use that one for the aiida-common-workflows ?

Best, Samuel

chrisjsewell commented 1 year ago

Is it ok to use that one for the aiida-common-workflows ?

Unfortunately, not to release on Conda, they don't allow for adding only pre-releases. You'll see here, https://anaconda.org/search?q=aiida, I have been gradually adding the whole distribution of common-workflows. This allows you to have not only the Python dependencies, but also dependencies on other software, for example, if you now do conda install aiida-quantumespresso.meta, it will not only install Python and all those packages, it will also install the actual pw.x executable, plus the MPI stack for running it in parallel. This will form the basis of an updated Quantum Mobile etc, where we can utilise all the pre-compiled simulation codes on conda, rather than compile them all ourselves, plus set use proper dependency solving

for aiida-abinit.code then this would have a dependency on https://anaconda.org/conda-forge/abinit, and so on a related note, do you know what version range of abinit this plugin supports, e.g. just version 9 or something like abinit >=8,<10?

chrisjsewell commented 1 year ago

It should be quite easy to branch on the v2.0.0a1 tag, and create a release from there, this is what I had to do with e.g. https://github.com/aiidateam/aiida-wannier90-workflows/tree/support-1.x and this is why I mentioned about moving to https://github.com/aiidaplugins, there I would be happy to do all this myself (but no worries if you don't want to)

azadoks commented 1 year ago

Hey Chris, I have some updates to aiida-abinit that I need to do some quick testing with, then I'll put up a non-pre-release version on pypi.

For the version of Abinit, we're using some features in the common workflows project that require v9.3 or later, but it would be best to have the latest (v9.6.1) to avoid any issues (v9.4.x is safe as well).

azadoks commented 1 year ago

@chrisjsewell I've just updated aiida-abinit on pypi to v0.3.0. Let me know if there's any problem!