Comments (5)
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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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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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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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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Should be the same code that you wrote in the comment above
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Related Issues (20)
- add filter for too low intensity modes.
- Improvements on code readability (1): docstrings
- Phonon Pdos projections HOT 2
- Animation of Phonons at Gamma
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- 'PhononBandPdosPlotly' object has no attribute '_create_combined_plot'
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- nice to have Features requested by user from exp
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- reducing mesh for pdos and thermo for cheaper simulations HOT 2
- INS fails with 1D system HOT 1
- Make release working with the qe-app last release + other improvements
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