Xtb

What's Changed

* Bump xtb submodule to 6.4.0 version by awvwgk in https://github.com/grimme-lab/xtb-python/pull/43
* Use np.ascontiguousarray rather than np.array by awvwgk in https://github.com/grimme-lab/xtb-python/pull/50
* Fix unknown option error in meson >= 0.60.0 by bwvdg in https://github.com/grimme-lab/xtb-python/pull/66
* Update to xtb 6.4.1 by awvwgk in https://github.com/grimme-lab/xtb-python/pull/69
* Add support for verbosity keyword by jthorton in https://github.com/grimme-lab/xtb-python/pull/74
* Update version tags by TyBalduf in https://github.com/grimme-lab/xtb-python/pull/77
* Fix mypy of setVerbosity by TyBalduf in https://github.com/grimme-lab/xtb-python/pull/79
* Fixed a typo in the Readme.md by sNeves20 in https://github.com/grimme-lab/xtb-python/pull/84
* Update meson_options to match xtb by TyBalduf in https://github.com/grimme-lab/xtb-python/pull/81
* Update installation setup to a PEP517 build backend by awvwgk in https://github.com/grimme-lab/xtb-python/pull/95
* Add CodeQL workflow for GitHub code scanning by lgtm-com in https://github.com/grimme-lab/xtb-python/pull/91
* Add workflow for building wheels by awvwgk in https://github.com/grimme-lab/xtb-python/pull/96

New Contributors

* bwvdg made their first contribution in https://github.com/grimme-lab/xtb-python/pull/66
* jthorton made their first contribution in https://github.com/grimme-lab/xtb-python/pull/74
* TyBalduf made their first contribution in https://github.com/grimme-lab/xtb-python/pull/77
* sNeves20 made their first contribution in https://github.com/grimme-lab/xtb-python/pull/84

**Full Changelog**: https://github.com/grimme-lab/xtb-python/compare/v20.2...v22.1

- OSX support
- support external charge potentials
- allow usage of IPEA-xTB parametrisation (requires `XTBPATH` set correctly)
- ASE support: fit calculator setup in tests
- QCSchema support: preserve fields present in extra

Initial version of `xtb-python`.

- provides basic access to most features of the `xtb` API v1.0.0
- integration with ASE available
- support for QCSchema input

bleed
Created on 2022/11/29, 13:14 UTC by Thomas3R with commit bb5769e13292ed6ed28b90e011bdde79bda8cbea.
This is an automated distribution of the latest `xtb` version. This version is only minimally tested and may be unstable or even crash. Use with caution!
https://github.com/grimme-lab/xtb/actions/runs/3574312332

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

[](https://github.com/grimme-lab/xtb/releases/download/v6.5.1/xtb-6.5.1-source.tar.xz) [](https://github.com/grimme-lab/xtb/releases/download/v6.5.1/xtb-6.5.1-linux-x86_64.tar.xz) [](https://github.com/grimme-lab/xtb/releases/download/v6.5.1/xtb-6.5.1-windows-x86_64.zip)

Many thanks to Christian Hölzer (hoelzerC), Albert Katbashev (Albkat), Jeroen Koopman (JayTheDog), Hagen Neugebauer (haneug), Felix Pultar (pultar), Thomas Rose (Thomas3R), Jordy Schifferstein (Jordy-prog), Marcel Stahn (MtoLStoN) for their contributions to this project and making this release possible.


New features

* Implemented ORCA Hessian for thermo submodule (https://github.com/grimme-lab/xtb/pull/504)
* Add Oniom calculator (https://github.com/grimme-lab/xtb/pull/573, https://github.com/grimme-lab/xtb/pull/574, https://github.com/grimme-lab/xtb/pull/577, https://github.com/grimme-lab/xtb/pull/581, https://github.com/grimme-lab/xtb/pull/578)
* Use [mctc library](https://github.com/grimme-lab/mctc-lib) for geometry input / output, (https://github.com/grimme-lab/xtb/pull/591, https://github.com/grimme-lab/xtb/pull/594, https://github.com/grimme-lab/xtb/pull/592)
support QCSchema JSON, QChem molecule files and FHI-aims geometry.in inputs
* Allow printing of GFN-FF topology lists (https://github.com/grimme-lab/xtb/pull/545, https://github.com/grimme-lab/xtb/pull/570)
* Add parameters for GFN1(Si)-xTB (https://github.com/grimme-lab/xtb/pull/550)
* Added C API option to call gradient calculations on point charges (https://github.com/grimme-lab/xtb/pull/584)
* Writing GFN-FF adjacency to output (https://github.com/grimme-lab/xtb/pull/497)
* Implement script driver (https://github.com/grimme-lab/xtb/pull/579)
* Reparametrization of Pt in Toluene for ALPB. (https://github.com/grimme-lab/xtb/pull/524)


Bug fixes

* Fix issues with structure converter (https://github.com/grimme-lab/xtb/pull/604)
* Catch out-of-bounds indexing for constraints (https://github.com/grimme-lab/xtb/pull/602)
* Don't check for existence of gfnff_topo (https://github.com/grimme-lab/xtb/pull/595)
* Fix hessian calculations for single atoms (https://github.com/grimme-lab/xtb/pull/587)
* Make sure to not allow filling more electrons than orbitals available (https://github.com/grimme-lab/xtb/pull/526)
* Fix overflow of array for long dynamics (https://github.com/grimme-lab/xtb/pull/554)
* Fix formatting in bond order printout (https://github.com/grimme-lab/xtb/pull/544)
* Fix duplicated key entry in JSON dump (https://github.com/grimme-lab/xtb/pull/537)
* Wrong cube sizing (https://github.com/grimme-lab/xtb/pull/527)
* Initialize number of electrons in SP calculation (https://github.com/grimme-lab/xtb/pull/525)
* Revert calculation of GFN-FF topological charges (https://github.com/grimme-lab/xtb/pull/520)
* Bump C standard to C11 for using _Generic (https://github.com/grimme-lab/xtb/pull/623)


Refactoring

* Add reference for ALPB and GBSA model (https://github.com/grimme-lab/xtb/pull/502)
* Use [unit testing framework](https://github.com/fortran-lang/test-drive) (https://github.com/grimme-lab/xtb/pull/517)
* Refactor CMake build files (https://github.com/grimme-lab/xtb/pull/518)
* Remove dead-code (symparam, symtrans) (https://github.com/grimme-lab/xtb/pull/522)
* Update meson build options (https://github.com/grimme-lab/xtb/pull/533)
* Update handling of charges in GFN-FF (https://github.com/grimme-lab/xtb/pull/558, https://github.com/grimme-lab/xtb/pull/609)
* Refactoring of external drivers (https://github.com/grimme-lab/xtb/pull/568, https://github.com/grimme-lab/xtb/pull/582)
* Add hessian calculation to calculator type (https://github.com/grimme-lab/xtb/pull/569)
* Cleanup printout of spin (https://github.com/grimme-lab/xtb/pull/576)
* Use iso_c_binding for building signal handlers (https://github.com/grimme-lab/xtb/pull/622)


New Contributors

* Christian Hölzer (hoelzerC) made their first contribution in https://github.com/grimme-lab/xtb/pull/497
* Jordy Schifferstein (Jordy-prog) made their first contribution in https://github.com/grimme-lab/xtb/pull/527
* Albert Katbashev (Albkat) made their first contribution in https://github.com/grimme-lab/xtb/pull/574
* Felix Pultar (pultar) made their first contribution in https://github.com/grimme-lab/xtb/pull/584


**Full Changelog**: https://github.com/grimme-lab/xtb/compare/v6.4.1...v6.5.0

Twitter: https://twitter.com/GrimmeLab/status/1526101122234167296

[](https://github.com/grimme-lab/xtb/releases/download/v6.5.0/xtb-6.5.0-source.tar.xz) [](https://github.com/grimme-lab/xtb/releases/download/v6.5.0/xtb-6.5.0-linux-x86_64.tar.xz) [](https://github.com/grimme-lab/xtb/releases/download/v6.5.0/xtb-6.5.0-windows-x86_64.zip)

Bugfix and maintenance release, some new features sneaked in here as well (COSMO solvation model).

Thanks to Marcel Stahn (MtoLStoN), Sebastian Spicher (sespic), Christoph Plett (cplett), Cyrille Lavigne (clavigne) and Miguel Steiner (steinmig) for contributing to this version.

- Bugfix: topological charges in GFN-FF are now calculated correctly (https://github.com/grimme-lab/xtb/pull/462) :beetle:
- Bugfix: projector matrix is now setup correctly in xtb-thermo subprogram (https://github.com/grimme-lab/xtb/pull/441) :beetle:
- Bugfix: more stable parallelisation of numerical differentation (https://github.com/grimme-lab/xtb/pull/465) :beetle:
- Bugfix: caching logic in Turbomole runner is fixed (https://github.com/grimme-lab/xtb/pull/448) :beetle:
- Bugfix: transcription errors in (unused) STO-NG tables fixed (https://github.com/grimme-lab/xtb/pull/464) :beetle:
- consistent solvent names for hexane (https://github.com/grimme-lab/xtb/pull/436)
- threadsafe caching for GFN-FF neighbourlists and charges (https://github.com/grimme-lab/xtb/pull/467)
- hessian projection of fixed atoms works now for L-ANCopt (https://github.com/grimme-lab/xtb/pull/433)
- COSMO solvation model for xTB (https://github.com/grimme-lab/xtb/pull/274, https://github.com/grimme-lab/xtb/pull/450)
- Turbomole runner will use aoforce instead of numerical differentiation (https://github.com/grimme-lab/xtb/pull/470)
- reduced memory footprint for integral evaluation (https://github.com/grimme-lab/xtb/pull/473)
- cleanup test names for meson build (https://github.com/grimme-lab/xtb/pull/460)
- spurious warning for --parallel option fixed (https://github.com/grimme-lab/xtb/pull/457)
- turn unconverged SCF into actual error (https://github.com/grimme-lab/xtb/pull/485)
- fix keyword documentation for ESP grid file (https://github.com/grimme-lab/xtb/pull/489)


[](https://github.com/grimme-lab/xtb/releases/download/v6.4.1/xtb-6.4.1.tar.xz) [](https://github.com/grimme-lab/xtb/releases/download/v6.4.1/xtb-6.4.1-linux-x86_64.tar.xz)