Issue to fix in v20.03.1

marvel-nccr / quantum-mobile

A Virtual Machine for computational materials science

https://quantum-mobile.readthedocs.io

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Issue to fix in v20.03.1 #113

Closed AntimoMarrazzo closed 4 years ago

AntimoMarrazzo commented 4 years ago

List of bugs to fix in 20.03.1, obtained developing the Oxford 2020 Wannier-AiiDA tutorial.

AntimoMarrazzo commented 4 years ago

SSSP v1.1 is not loaded in AiiDA by default, so verdi data upf listfamilies returns Warning: No valid UPF pseudopotential family found.

AntimoMarrazzo commented 4 years ago

In the VM the aiida-quantumespresso is stil 3.0.0a5, while it should be 3.0.0a6 in order to include the "testing" protocol.

ltalirz commented 4 years ago

I've fixed the issues; let me know when this additional package is ready and how to install it

@giovannipizzi for info

giovannipizzi commented 4 years ago

Thanks @ltalirz! There are two more things:

install the aiida-wannier90-workflows package (version 1.0.0), just released - this could be make part of the aiida-wannier90 role (@qiaojunfeng will also add this to the AiiDA plugin registry in the next couple of days)
install aiida-wannier90 2.0.1, ~that we are going to release in the next few hours - we will ping back when it's released~ now released, see next comment.

After this and the fixes discussed above, ok for us to make a new release! Let us know if you want us to test it before "official" release

giovannipizzi commented 4 years ago

Released aiida-wannier90==2.0.1, so this can now be included, and the QM can be generated (note that this might require to update the release notes). Thanks!

ltalirz commented 4 years ago

I'm basically ready to create the new image but this takes some time. Would you consider fixing this first: https://github.com/aiidateam/aiida-wannier90-workflows/issues/1

ltalirz commented 4 years ago

and this: https://github.com/aiidateam/aiida-wannier90-workflows/issues/2

giovannipizzi commented 4 years ago

aiida-wannier-workflows 1.0.1 released

ltalirz commented 4 years ago

Here is the updated image:

https://object.cscs.ch/v1/AUTH_b1d80408b3d340db9f03d373bbde5c1e/marvel-vms/quantum_mobile_20.03.1.ova

Let me know whether it looks fine and I will make the release.

qiaojunfeng commented 4 years ago

I have run one workflow in the newest VM, everything works smoothly, thanks! @giovannipizzi do we need more tests?

giovannipizzi commented 4 years ago

I asked @qiaojunfeng to do a few more tests, and all seem to work. So ok for us to release! And thanks a lot Leopold for the hard work!!

ltalirz commented 4 years ago

new version released at https://github.com/marvel-nccr/quantum-mobile/releases/tag/20.03.1 :-)