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Quick ASE VibData -> Euphonic ForceConstants Interface #194

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rebeccafair opened this issue Nov 8, 2022 · 0 comments

Open

2 of 5 tasks

Quick ASE VibData -> Euphonic ForceConstants Interface #194

rebeccafair opened this issue Nov 8, 2022 · 0 comments

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Euphonic Interfaces

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rebeccafair commented Nov 8, 2022 •

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Initially create separate repo for quick implementation of ASE VibrationsData -> Euphonic ForceConstants

Create initial repo: https://github.com/pace-neutrons/ase_euphonic
Proof of concept: vibrational DOS
Validate eigenvectors:
- Read ASE eigenvectors into Euphonic
- Compare structure factors for ASE-calculated and Euphonic-calculated eigenvectors

rebeccafair assigned ajjackson and rebeccafair

rebeccafair changed the title ~~Quick ASE Interface~~ Quick ASE VibData -> Euphonic ForceConstants Interface

rebeccafair added Euphonic Interfaces labels

rebeccafair mentioned this issue

Euphonic: Interfaces #181

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