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Semiempirical Extended Tight-Binding Program Package

v6.7.0

2 months ago

Many thanks to Benedict Bädorf (@benbaed), Sebastian Ehlert (@awvwgk), Joel Einbinder (@JoelEinbinder), Julia Kohn (@demonic-daisy), Marcel Müller (@marcelmbn), Christoph Plett (@cplett), Thomas Rose (@Thomas3R), Marcel Stahn (@MtoLStoN), and Jinzha Zeng (@njzjz) for contributing to this release.

New features

Refactoring & reformatting

Bug fixes

New Contributors

Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.6.1...v6.7.0

source linux windows

v6.6.1

9 months ago

Many thanks to Sebastian Ehlert (@awvwgk), Johannes Gorges (@gorges97), Albert Katbashev (@Albkat), Susi Lehtola (@susilehtola), Hagen Neugebauer (@haneug), Christoph Plett (@cplett) and Thomas Rose (@Thomas3R) for contributing to this release.

New features

  • Spin-polarization in xTB (#736)
  • Allows manual control of cube boundaries via detailed input (#805)
  • open-shell WBOs (#833)
  • Add torsion potential to GFN-FF for rotation around triple bonded carbon (#787, #793)

Bug fixes

  • Fixes a bug that can occur when calculating a hessian (#774)
  • Charge and UHF input bug fixes for docking (#771)
  • NaN fallback for iff energy (#788)
  • Fix Fukui and migrate to vertical.f90 (#799)
  • Ensure that metadynamics uses slightly different initial geometry (#807)
  • Fixes external Orca calculation (#821)
  • Fix GFN-FF printout for oniom and add $ignore topo (#783)
  • add pointer for CLI charge initialization (#834)
  • Fix GFN-FF bug for specific pi systems (#836)

Refactoring

  • Restore support for custom lapack backend (#785)
  • Fix CI for MINGW64 (#824)

Other

  • Improved aISS output (#796)
  • -lmo prints now list of basic atoms (#831)

New Contributors

  • Johannes Gorges (@gorges97) made their first contribution in #831

Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.6.0...v6.6.1

source linux windows

v6.6.0

1 year ago

Many thanks to Ty Balduf (@TyBalduf), Sebastian Ehlert (@awvwgk), Albert Katbashev (@Albkat), Eisuke Kawashima (@e-kwsm), Julia Kohn (@demonic-daisy), Christoph Plett (@cplett) and Thomas Rose (@Thomas3R) for contributing to this release.

New features

  • Usage of an ideal conductor in ddCOSMO and the writing of COSMO files with xTB (#705)
  • ONIOM (#673, #713, #714, #763)
  • A generic docking algorithm (aISS) (#677, #716)
  • --json option for GFN-FF (#750, #758)
  • Option to force the writing of mdrestart files at each dump step (#760)
  • IR module for DFTB+ output (#704)
  • Integrate tblite library for evaluating xTB Hamiltonians (#626)

Bug fixes

  • Using --alpb in the CLI will now explicitly activate the ALPB model (#767)
  • PCEM conversion error (#720)
  • Export API Symbols for MSVC (#663)
  • GFN-FF bug with Carbonyl and Nitro cases (#734)

Refactoring

  • Intel oneAPI 2023 compatibility (#752)
  • Replace deprecated routines (#733, #742)
  • Include SCC header with min printing (#757)

New Contributors

  • Julia Kohn (@demonic-daisy) made their first contribution in #704
  • Eisuke Kawashima (@e-kwsm) made their first contribution in #733

Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.5.1...v6.6.0

source linux windows

v6.5.1

1 year ago

Many thanks to Ty Balduf (@TyBalduf), Albert Katbashev (@Albkat), Philipp Pracht (@pprcht), and Marcel Stahn (@MtoLStoN) for contributing to this release.

Bug fixes

New Contributors

Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.5.0...v6.5.1

source linux windows

v6.5.0

2 years ago

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

Bug fixes

Refactoring

New Contributors

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

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

source linux windows

v6.4.1

2 years ago

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.

source linux

v6.4.0

3 years ago

Feature release with new GPU acceleration, improved ALPB parameters, better optimizer settings and options, and general performance improvements for GFN1-xTB and GFN2-xTB. Thanks to Sebastian Spicher (@sespic), Marcel Müller (@marcelmbn), Hagen Neugebauer (@haneug), Thomas Rose (@Thomas3R), Marcel Stahn (@MtoLStoN), Julius Stückrath (@jbstueckrath), Patrick Atkinson (@patrickatkinson), Cyrille Lavigne (@clavigne) and Igor Gerasimov (@FulgurIgor) for contributing to this version.

linux linux

bleed

3 years ago

Created on 2024/04/30, 21:24 UTC by @Albkat with commit 1f97a60be4245f3bb13ec16b66b1845467d6086e. 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/8901685761

v6.3.3

3 years ago

Maintenance and bugfix release. Thanks to @haneug, @MtoLStoN, @sespic, @pprcht, @Thomas3R, @susilehtola and @timostrunk for contributing to this version.

  • ALPB solvation model has internal parameters now (new default)
  • --alpb/--gbsa gas/vac will not enable the solvation model
  • MTD can now use a static ensemble for RMSD bias as well
  • MTD time constant can be adjusted from input
  • MOPAC interface can now read dipole moments
  • new --bhess runtype to get hessians on non-equilibrium structures
  • Allow adjusting the imag. cutoff for thermo ($thermo/imagthr=real)
  • Allow scaling of frequencies in thermo ($thermo/scale=real)
  • Allow scaling of complete hessian ($hess/scale=real)
  • --json flag to enable dumping xtbout.json
  • Bugfix: Several workarounds for the NVIDIA compilers (former PGI) :beetle:
  • Bugfix: Workaround GCC crashing on empty environment variables :beetle:
  • Bugfix: Fixed non-deterministic failure of GFN-FF with GCC compilers :beetle:
  • Bugfix: Charges are now handled correctly in PDB case :beetle:
  • Bugfix: MOPAC interface reads total energy now from HEAT_OF_FORMATION :beetle:
  • Bugfix: Fix error in GFN-FF torsion potential (new GFN-FF 1.0.2 version) :beetle:
  • Bugfix: SDF input did not work with total charge in GFN-FF :beetle:

v6.3.2

3 years ago

Maintenance and bugfix release. Many thanks to @pprcht, @susilehtola and @felixmusil for contributing to this release.

  • Bugfix: Reference occupations for GFN2-xTB were incorrect for d-block elements :beetle:
  • Bugfix: CT file charges were not read correctly :beetle:
  • Bugfix: The loader API functions for xTB parameters did ignore the optional parameter files :beetle:
  • Bugfix: Wigner-Seitz cell generation was erroring on certain architectures :beetle:
  • Bugfix: OMP parallelisation of Hessian was not working with solvation models :beetle:
  • Bugfix: Turbomole gradient file is written with $gradient but should be $grad :beetle:
  • updated metadynamics pathfinder
  • ALPB model is now available
  • Failed geometry optimizations are now rescued to perform a final diagnostic SP before stopping the xtb run