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Use progress bar for singlepoint/descriptors? #324

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ElliottKasoar opened this issue Oct 8, 2024 · 3 comments
Open

Use progress bar for singlepoint/descriptors? #324

ElliottKasoar opened this issue Oct 8, 2024 · 3 comments
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enhancement New/improved feature or request

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@ElliottKasoar
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(One other program that could use a progress bar is singlepoint, when applied to a file containing many structures.)

Originally posted by @ajjackson in #319 (comment)

(Dependent on merge of #319)
@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Oct 8, 2024
@ElliottKasoar
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@RastislavTuranyi would you be interested extending your previous PR to include this?

Potentially MD as well?

@alinelena
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also just to add, can we have a performance impact of using a progress bar?

@ajjackson
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Performance impact is likely greater for MD, but it is quite simple to implement using the irun() feature of ASE thermostats:

https://gitlab.com/ase/ase/-/blob/fd2283d28c90c52e09f0ed1e0da2d2418393e418/ase/md/md.py#L141

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@ajjackson @alinelena @ElliottKasoar