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mikibonacci avatar mikibonacci commented on September 18, 2024

Hi @AndresOrtegaGuerrero, this is indeed right. However, for what I know, phonopy can run only in serial, meaning that I always set 1 core for the simulation.
For parallel execution we should consider phono3py (https://sourceforge.net/p/phonopy/mailman/message/34447034/).

This is why I hardcoded the resources, but I agree with you.

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AndresOrtegaGuerrero avatar AndresOrtegaGuerrero commented on September 18, 2024

i see, but the code should be with the same computer within aiida right? like pw@daint and phonopy@daint right ?

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AndresOrtegaGuerrero avatar AndresOrtegaGuerrero commented on September 18, 2024

so the resources are hardcoded to use the localhost ? , because we could also use something like `from aiidalab_widgets_base import (
ComputationalResourcesWidget,
)

PhonopyCode = ComputationalResourcesWidget(
description="phonopy:",
default_calc_job_plugin="phonopy.phonopy",
)

class Outline(OutlinePanel):
title = "Vibrational properties"
#description = "IR and Raman spectra; you may also select phononic and dielectric properties"

property ={
"outline": Outline,
"code": {"phonopy": PhonopyCode},
"setting": Setting,
"workchain": workchain_and_builder,
"result": Result,
}`

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mikibonacci avatar mikibonacci commented on September 18, 2024

The resources are hardcoded to use localhost and only one core.
actually, I already added the phonopy code, but I didn't push. Did right now!

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mikibonacci avatar mikibonacci commented on September 18, 2024

Should be the same code that you wrote in the comment above

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