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Commits on Feb 5, 2025

• Better support for finding custom lapack implementaion (#1133)

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Commits on Nov 29, 2022

• Integrate tblite library for evaluating xTB Hamiltonians (#626)

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Commits on Jul 11, 2022

• Release version 6.5.1 (#662)

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Commits on May 26, 2022

• Fix MKL finding with Intel 2021 and newer (#640)

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Commits on May 24, 2022

• Declare optional arguments in C-API (#636)

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• Copy number of bonds for writing (#637)

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• Calculate number of electrons before restart (#638)

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• Allow finding of installed test-drive dependencies (#633)

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Commits on May 18, 2022

• Fixes for Windows build (#629)

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Commits on May 15, 2022

• Bump to version 6.5.0 (#618)

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• Bump C standard to C11 for using _Generic (#623)

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Commits on May 7, 2022

• Use iso_c_binding for building signal handlers (#622)

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Commits on Apr 13, 2022

• Implement script driver (#579)

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Commits on Mar 8, 2022

• Fix issues with structure converter (#604)

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• Catch out-of-bounds indexing for constraints (#602)

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Commits on Mar 3, 2022

• Don't check for existence of gfnff_topo (#595)

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Commits on Mar 2, 2022

• Fallback to coord input if format is unknown (#594)

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Commits on Feb 28, 2022

• Ensure periodicity is set correctly (#592)

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Commits on Feb 27, 2022

• Use mctc library for geometry input / output (#591)

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Commits on Feb 23, 2022

• Don't fail on hessian calculations for atoms (#587)

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Commits on Feb 14, 2022

• More robust Orca driver (#582)

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• Fix bug in GFN-FF JSON writer

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  d9f1d67

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Commits on Feb 10, 2022

• Cleanup printout of spin (#576)

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Commits on Feb 9, 2022

• Allow specification of indices via file (#578)

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• Document --oniom option (#577)

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Commits on Feb 8, 2022

• Add Oniom calculator (#573)

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• Update author list in README and program header (#572)

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Commits on Feb 7, 2022

• Add hessian calculation to calculator type (#569)

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• Refactoring of external drivers (#568)

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Commits on Jan 10, 2022

• Update handling of charges in GFN-FF (#558)

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Commits on Dec 21, 2021

• Fix overflow of array for long dynamics (#554)

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Commits on Dec 17, 2021

• Add parameters for GFN1(Si)-xTB (#550)

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Commits on Dec 9, 2021

• Fix formatting in bond order printout (#544)

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Commits on Nov 13, 2021

• Fix duplicated key entry in JSON dump (#537)

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Commits on Nov 2, 2021

• Update meson build options (#533)

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