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GFN2: Self-consistent DFT-D4#193

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Merged

marvinfriede merged 10 commits intomaingrimme-lab/dxtb:mainfrom gfn2-d4scgrimme-lab/dxtb:gfn2-d4scCopy head branch name to clipboardJan 9, 2025

+1,527-261

Commits

Commits on Jan 5, 2025

• Self-consistent D4

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  013751e

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Commits on Jan 6, 2025

• Tests and batch mode

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  9ff869b

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• More tests

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  d1351e3

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Commits on Jan 7, 2025

• Fix a test pollution

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Commits on Jan 8, 2025

• More tests

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• Bump required tad-mctc version to 0.3.1

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  6c234c2

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• Fix tests

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  350cc54

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• Fix naming

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  344d7f8

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• Minor refactor IntDriver

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  57f9bd2

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• Coverage

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