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add fixed displacements as new rattle method #70

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QuantumChemist opened this issue Jun 13, 2024 · 2 comments
Open

add fixed displacements as new rattle method #70

QuantumChemist opened this issue Jun 13, 2024 · 2 comments

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@QuantumChemist
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following a discussion with @kaueltzen , I found it would be a good idea to add the fixed displacement method from hiphive that Björn uses in his Bachelor thesis to the rattling methods.

@vlderinger
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Are there parallels / overlaps / synergies with @nfragapane's structure generation code here?

@JaGeo
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JaGeo commented Jun 17, 2024

@vlderinger yes, this will just be an additional option for structure generation

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