Issue chaining results for phonon calculations

[Sean Nations]

Hello,

I'm trying to simultaneously learn AiiDA and quantum espresso (probably unwise). I'm trying to do some phonon calcs via a series of scripts (not looking to dip into workchains yet, but that's the plan once I'm more familiar with using AiiDA to interface with QE). I'm getting lost in the weeds a bit:

I've done a pw.x calc (190), used that as the parent folder for a ph.x calc (398), which I then used as the parent folder for a q2r.x calc (402). I'm now trying to use the IFC to do a matdyn calc. Here's what I've gotten:

code = load_code('qe.matdyn')
builder = code.get_builder()
builder.parent_folder = load_node(402).outputs.remote_folder #pk 402 is the q2r calc
builder.force_constants = load_node(402).outputs.force_constants

Following this, I need the kpoints and structure, right? I have tried to get the optimized structure from the trajectory output (187) produced by the relaxation (190) but I cannot figure out how to get the relaxed structure from there (this is not included in the information imported form the q2r calc, right?). I also was unable to figure out the SeekPath module (I need to input paths at this point, right? My background is from VASP so this might be a QE misunderstanding). Can anyone help me complete this calculation? Thanks.

I've been submitting with the following, in case that's relevant:

results, node = run.get_node(builder)
print(f'Calculation: {node.process_class}<{node.pk}> {node.process_state.value} [{node.exit_status}]')
print(f'Results: {results}')
assert node.is_finished_ok, f'{node} failed: [{node.exit_status}] {node.exit_message}'

[Marnik Bercx]

Hi Sean! 👋

Glad to hear you're interested in doing phonon calculations with AiiDA! We already have some work chains for doing this that connect the various calculations, so these will probably make your life easier instead of doing this manually.

They're currently still in a private repo though. I can touch base with the others who have worked on these and see if we can share them with you. I'll contact you privately via mail and we can discuss.

Best,

Marnik

On 27 Jul 2023, at 09:11, Sean Nations <snati...@gmail.com> wrote:

Hello,

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AiiDA is supported by the NCCR MARVEL (http://nccr-marvel.ch/), funded by the Swiss National Science Foundation, and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/).
 
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