grimme-lab/xtb: xtb version 6.5.1
Many thanks to Ty Balduf (@TyBalduf), Albert Katbashev (@Albkat), Philipp Pracht (@pprcht), and Marcel Stahn (@MtoLStoN) for contributing to this release. Bug fixes Fixes for Windows build (https://github.com/grimme-lab/xtb/pull/629) Allow finding of installed test-drive dependencies (https://github...
Main Authors: | , , |
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Format: | Software |
Language: | unknown |
Published: |
2022
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Online Access: | https://zenodo.org/record/6821848 https://doi.org/10.5281/zenodo.6821848 |
Summary: | Many thanks to Ty Balduf (@TyBalduf), Albert Katbashev (@Albkat), Philipp Pracht (@pprcht), and Marcel Stahn (@MtoLStoN) for contributing to this release. Bug fixes Fixes for Windows build (https://github.com/grimme-lab/xtb/pull/629) Allow finding of installed test-drive dependencies (https://github.com/grimme-lab/xtb/pull/633) Calculate number of electrons before restart (https://github.com/grimme-lab/xtb/pull/638) Copy number of bonds for writing (https://github.com/grimme-lab/xtb/pull/637) Declare optional arguments in C-API (https://github.com/grimme-lab/xtb/pull/636) Fix MKL finding with Intel 2021 and newer (https://github.com/grimme-lab/xtb/pull/640) Added rr-ho interpolation for heat capacity in thermo module (https://github.com/grimme-lab/xtb/pull/644) Turn off GFN-FF fragmentation if it is not needed (https://github.com/grimme-lab/xtb/pull/654) Make c-api example MSVC compatible (https://github.com/grimme-lab/xtb/pull/648) Fixes Orca sanity check (https://github.com/grimme-lab/xtb/pull/658) Resolve out-of-bounds access in ONIOM (https://github.com/grimme-lab/xtb/pull/661) New Contributors Ty Balduf (@TyBalduf) made their first contribution in https://github.com/grimme-lab/xtb/pull/648 Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.5.0.v6.5.1 |
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