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Repsample#1

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kon218 wants to merge 14 commits intomainkon218/aiidalab-ispg:mainfrom repsamplekon218/aiidalab-ispg:repsampleCopy head branch name to clipboard

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Commits on Dec 14, 2024

• Input widget for repsample

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Commits on Dec 15, 2024

• Add : Zindo/S semiempirical excited state method

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Commits on Dec 20, 2024

• Add: Representative sampling workchain

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• Add: Repre_sample_2D script

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Commits on Jan 20, 2025

• Add: Represample script, represample shell command and outputs

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• Fix: Rep sample submission, Add: outdir for repsample option

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• Add: testing acrolein dataset

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Commits on Jan 22, 2025

• Add: Extract geometry indicies from repsample

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Commits on Jan 23, 2025

• Add: Reexcitation function

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• Add: Initial repsample output tab

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Commits on Jan 27, 2025

• Update: Data flow from repsample to analysis

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Commits on Jan 29, 2025

• Update: Separate exploratory and high quality calculation methods, use exp method input

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Commits on Jan 30, 2025

• Update: Pass repsample excitation as spectrum_data if present

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Commits on Feb 11, 2025

• Add: Parse ORCA output tdm

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