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[WIP] Fix bump phonopy #1006

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Update phonopy version

Todo

  • Investigate what cause the change in gruneisen parameter value leading to failure test

@naik-aakash naik-aakash marked this pull request as draft October 4, 2024 11:13
@naik-aakash
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Hi @JaGeo ,

I had a look at the phonopy source code changes between v2.28 and v.2.27, I could not really pinpoint what is causing the issue with different values of the average Gruneisen parameter here.

I guess it has something to do with following PR. But am not sure about it

phonopy/phonopy@c013a19

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JaGeo commented Oct 6, 2024

How large are the changes? Could you give more details? Thanks!

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The average Gruneisen value now comes out to be 1.271535057337552 using v2.28 (using v2.27 we used to get 1.1882292157682082)

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JaGeo commented Oct 6, 2024

Yeah, I think we need a bit more analysis here. This is quite a large change

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