aiida plugins compatible with aiida-core 1.0.0b about aiidalab HOT 26 CLOSED

aiida-lammps now compatible with v1.0.0b3 in master branch thanks to Chris Sewell.

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aiida-castep is now compatible with aiida-core v1.0.0b3 with new release 1.0.0b1 at aiida_1.0_compatible branch.

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aiida-crystal17 is now compatible with aiida-core v1.0.0b5:

pip install aiida-crystal17==0.9.0b5

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@ltalirz yeh no problem, I guess we can chat about it on Slack. Btw, on your initial comment, it should be aiida-crystal17 not aiida-crystal

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aiida-codtools==2.0.0b1 is now fully migrated

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aiida-bands-inspect==0.2.0b1 migrated

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what is the best practice to synchronize release with the aiida-core.

After discussing with @giovannipizzi & @sphuber I would suggest the following:

1. stable release of the plugin: either wait for aiida-core 1.0 release or do it already now
2. suggested way to depend on aiida-core: aiida-core>=1.0.0,<2.0.0 (or aiida-core>=1.0.0b6,<2.0.0)

Point 1. may seem a bit unorthodox but you can have a look at the project for the 1.0 release and convince yourselves that we aren't going to do any breaking changes. Expect the release by November 1st.

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aiida-optimize==0.2.0 migrated

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aiida-tbmodels==0.2.0 migrated

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aiida-vasp: in progress in branch migrate_beta

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aiida-raspa: in progress in branch aiida-1.0

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aiida-castep: in progress in branch aiida_1.0_compatible. The core functionality is working as tests are passing (pinned to b2). I still need to migrate the methods to help setup calculations though.

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aiida-lammps working in v1.0.0b1 in master branch, currently testing v1.0.0b2

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just a reminder that the aiida workshop will take place May 21st-24th.

plugins in high demand are aiida-quantumespresso and aiida-vasp (not listed here) + interest in aiida-wannier90, aiida-yambo,, aiida-raspa/zeo++ and aiida- siesta

If you manage to make a tag (possibly with a pypi release) before the tutorial, this might bring you some new users and, potentially, developers.

Other codes used by participants (not listed as options in the query above):

• CP2K
• Crystal
• KKR

P.S. As for which AiiDA version to link to - @sphuber and me will be making a new beta release next week, so don't pin your plugin to a particular beta version. The API should remain stable with respect to b2 (minor change to verdi setup/quicksetup - changes will be documented in the changelog).

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aiida-fleur is working with 1.0.0b1, develop branch

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yambo-aiida is working in branch dev_aiida1.x. Workflows not migrated yet

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fyi - aiida-core 1.0.0b3 has just been released.
All changes and bug fixes with respect to 1.0.0b2 are documented in the changelog
One change mentioned there might require a change in your travis setup (the profile name is now an option --profile myprofile in verdi setup)

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aiida-siesta works with 1.0.0b3, experimentally together with base workflow in workflow-migration branch

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Update for aiida-quantumespresso: the develop branch and tag v3.0.0a3 are now mostly compatible with aiida-core==1.0.0b3

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Thanks to everybody for your updates.
If you decide to make an alpha/beta tag of your plugin to have a reference version for the tutorial, let me know.

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P.S. And when you make your next release on PyPI, don't forget to include the Framework :: AiiDA classifier

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FYI aiida-crystal17 is also available now on conda-forge:

conda install -c conda-forge aiida-crystal17 aiida-core.services

I would encourage others to add their plugins as well

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very cool, Chris - thanks!
By the way, @pzarabadip is interested in writing docs for setting up aiida-core without superuser privileges and I pointed him to your activate-aiida package package that works with conda out of the box. Perhaps we should sit together at some point and think a bit about how we can standardize this a bit and make it as easy to use as possible.

I won't be misusing this thread any further but I'm mentioning this here in case other people are interested in this as well (just drop me a line).

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Fyi - I've created 'plugin-developers' team under the aiidateam github organization and invited all of you. Going forward, we can use @aiidateam/plugin-developers to notify plugin developers on github (and I'll be closing this issue after aiida-core 1.0 is released).

Some more updates:

• the aiida-registry now tries to install and import all plugins (with state development and stable) under python 2.7 and 3.6. You can see the results in the travis logs: https://travis-ci.org/aiidateam/aiida-registry/builds/591471515
• I've added a bit of clarification on the state key and I suggest you have a look to check whether you feel the state reported for you plugin is still up to date. In particular, if your plugin has already been used in production I suggest to use the state stable.

Edit: It seems the @aiidateam/plugin-developers mention works only on repositories under aiidateam. Might have been useful elsewhere as well, but for the moment I guess this is ok.

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Thanks. I wonder what is the best practice to synchronize release with the aiida-core. For example, I have a working version of my plugin (1.0.0b1 ) that is compatible and pre-released to PyPI. Should I just release a new (non pre-release) version with dependency aiida-core>=1.0 right after the core becomes avaliable?

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Thanks to everyone for making great progress - also welcome to newcomers @Tseplyaev @pzarabadip @blokhin @dev-zero @unkcpz @JPchico !

Today, almost all plugins from the list above have releases compatible with aiida-core 1.0.0b2 & later; last holdouts are aiida-siesta @albgar @bosonie , aiida-vasp @espenfl and aiida-yambo @mikibonacci

I'll be closing this issue now - going forward, please refer to the AiiDA registry for information on version compatibility of AiiDA plugins.

If you aren't yet part of the aiidateam/plugin-developers team, let me know and I will add you.

Important

If you want to be notified of posts to the plugin-developers discussion group, please go to https://github.com/orgs/aiidateam/teams/plugin-developers and select "Watching" in the sidebar.

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