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Commits on Dec 22, 2024

• Fix some warnings (grimme-lab#1139)

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  foxtran

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Commits on Nov 27, 2024

• Set fail to false by default (grimme-lab#1140)

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  foxtran

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Commits on Nov 15, 2024

• include PTB in README.md and references.bib (grimme-lab#1128)

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  marcelmbn

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Commits on Nov 3, 2024

• Fix bug in optimizer (grimme-lab#1125)

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  foxtran

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Commits on Nov 1, 2024

• Fix ICE for ifx 2024.1.0 (grimme-lab#1106)

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  foxtran

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Commits on Oct 28, 2024

• Fix for GCC 14 (grimme-lab#1121)

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  foxtran

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Commits on Sep 19, 2024

• Allocate set%ffnb dynamically. (grimme-lab#1105)

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  Thomas3R

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  marcelmbn

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Commits on Sep 18, 2024

• Update README.md with hints for macOS (grimme-lab#1102)

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  marcelmbn

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• GFN-FF reparameterization for lanthanides and extension to actinides (grimme-lab#1103)

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  Thomas3R

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Commits on Sep 12, 2024

• Bump actions/download-artifact from 2 to 4.1.7 in /.github/workflows (grimme-lab#1093)

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  dependabot[bot]

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Commits on Sep 11, 2024

• implemented -bhess option in xtb thermo submodule (grimme-lab#1004)

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  gorges97

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  marcelmbn

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Commits on Sep 9, 2024

• Add hessian to C-api (grimme-lab#1071)

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  TyBalduf

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• Add option to select solvent model to the C-API (grimme-lab#1068)

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Commits on Sep 2, 2024

• aISS update (grimme-lab#1089)

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Commits on Aug 14, 2024

• remove GCC-11 from macOS as it got removed from the images (grimme-lab#1088)

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  marcelmbn

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• Update GitHub workflow to latest state (grimme-lab#1087)

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  marcelmbn

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Commits on Aug 12, 2024

• Make DFTD4 & multicharge dependencies optional (grimme-lab#1081)

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  TyBalduf

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• fix dftd4 tests by updating to more recent version (grimme-lab#1085)

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  marcelmbn

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Commits on Aug 9, 2024

• change product to hardcoded number fixes grimme-lab#1012 fixes grimme-lab#998 fixes grimme-lab#997 (grimme-lab#1051)

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• Detect ifx (intel-llvm) when determining compiler settings (grimme-lab#1060)

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  TyBalduf

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Commits on Aug 1, 2024

• Make xtb compilable with latest tblite commit (6b7ee4e) EDIT: (6426ee4) (grimme-lab#1072)

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  marcelmbn

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Commits on Jul 23, 2024

• push to v6.7.1

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  Albkat

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• Fix ESP SegFaults with GCC (grimme-lab#728)

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  foxtran

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Commits on Jul 2, 2024

• Fixes grimme-lab#1054 by ensuring thread savety of hessian calculations with GFN-FF (grimme-lab#1061)

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  Thomas3R

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Commits on Jun 20, 2024

• Changed sign in Fukui indicies and updated printout a bit (grimme-lab#1057)

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• Increase number of characters for Schoenflies notation from 4 to 6 (grimme-lab#1056)

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  haneug

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Commits on May 15, 2024

• refactor geometry optimization (part 2) (grimme-lab#982)

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  Albkat

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Commits on May 14, 2024

• mapping between tblite and xtb (grimme-lab#1026)

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  Albkat

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Commits on Apr 30, 2024

• update solvation docs (grimme-lab#1028)

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  Albkat

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Commits on Apr 29, 2024

• error tblite/ptb + solvation (grimme-lab#1020)

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  Albkat

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Commits on Apr 25, 2024

• fix CI (grimme-lab#1021)

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  Albkat

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Commits on Apr 16, 2024

• Allow disabling cell optimization via command line argument (grimme-lab#1011)

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  Thomas3R

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Commits on Apr 12, 2024

• add --ceh flag (grimme-lab#1010)

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  Albkat

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Commits on Apr 10, 2024

• include preprocessor definitions in test exe (grimme-lab#1008)

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  Albkat

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Commits on Mar 28, 2024

• Update gfnff_lists JSON output (grimme-lab#1005)

  Thomas3R

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