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Recent Releases of xtb

xtb - xtb version 6.7.1

Bugfix release for the upcoming ORCA 6. Please note that due to the deprecation of the C++ compiler, the Windows version is 6.7.1pre, as the compilation excluded C-API tests for xtb and CPCM-X and used the previous version of dftd4 (v3.4.0). In the next release, we will likely fully switch to the icx-cl compiler.

Many thanks to Sebastian Ehlert (@awvwgk), Igor S. Gerasimov(@foxtran), Thomas Rose (@Thomas3R) for contributing to this release. Special thanks to Marcel Stahn (@MtoLStoN) who made the compilation of the Windows version possible.

What's Changed

  • fix no omp build in https://github.com/grimme-lab/xtb/pull/984
  • add identation to CI in https://github.com/grimme-lab/xtb/pull/978
  • Add dependecies in meson build in https://github.com/grimme-lab/xtb/pull/991
  • fix gfnff restart in https://github.com/grimme-lab/xtb/pull/992
  • GFNFF: Update ntrans in latPoint structure in https://github.com/grimme-lab/xtb/pull/993
  • Reduce memory usage in egbond_hb for GFN-FF in https://github.com/grimme-lab/xtb/pull/994
  • Update gfnff_lists JSON output by @Thomas3R in https://github.com/grimme-lab/xtb/pull/1005
  • include preprocessor definitions in https://github.com/grimme-lab/xtb/pull/1008
  • add --ceh flag in https://github.com/grimme-lab/xtb/pull/1010
  • Allow disabling cell optimization via command line argument in https://github.com/grimme-lab/xtb/pull/1011
  • fix CI in https://github.com/grimme-lab/xtb/pull/1021
  • error tblite/ptb + solvation in https://github.com/grimme-lab/xtb/pull/1020
  • update solvation docs in https://github.com/grimme-lab/xtb/pull/1028
  • mapping between tblite and xtb in https://github.com/grimme-lab/xtb/pull/1026
  • refactor geometry optimization (part 2) in https://github.com/grimme-lab/xtb/pull/982
  • Increase number of characters for Schoenflies notation from 4 to 6 in https://github.com/grimme-lab/xtb/pull/1056
  • Change sign of Fukui indices in https://github.com/grimme-lab/xtb/pull/1057
  • Fixes #1054 by ensuring thread savety of hessian calculations with GFN-FF in https://github.com/grimme-lab/xtb/pull/1061
  • Fix ESP SegFaults with GCC in https://github.com/grimme-lab/xtb/pull/728

Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.7.0...v6.7.1 source linux windows

- Fortran
Published by Albkat over 1 year ago

xtb - xtb version 6.7.0

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

  • CPCM-X in https://github.com/grimme-lab/xtb/pull/838
  • outer region saturation by in https://github.com/grimme-lab/xtb/pull/848
  • writing updated coord AND xtbopt.xyz during external driver optimization (including nicer printout) in https://github.com/grimme-lab/xtb/pull/828
  • Implement dipole moment in GFN-FF in https://github.com/grimme-lab/xtb/pull/869
  • Add "--tmcosmo" mode for writing .cosmo files with TM convention in https://github.com/grimme-lab/xtb/pull/864
  • Dimer Projection Method DIPRO for xtb in https://github.com/grimme-lab/xtb/pull/856
  • add CMake option INSTALL_MODULES in https://github.com/grimme-lab/xtb/pull/921
  • constrain all atoms in https://github.com/grimme-lab/xtb/pull/928
  • Periodic boundary conditions in GFN-FF in https://github.com/grimme-lab/xtb/pull/929
  • REVISED: Implementation of the density tight-binding (PTB) method by in https://github.com/grimme-lab/xtb/pull/963
  • Sandwich Potential in https://github.com/grimme-lab/xtb/pull/930
  • raman activities with adjustable wavelength and T in https://github.com/grimme-lab/xtb/pull/967
  • add Stale workflow in https://github.com/grimme-lab/xtb/pull/972

Refactoring & reformatting

  • Use "--dftbplus" instead of "--dftb+" in the thermo submodule. in https://github.com/grimme-lab/xtb/pull/847
  • update ONIOM and TAtomList in https://github.com/grimme-lab/xtb/pull/851
  • add ONIOM references and update derived mode in https://github.com/grimme-lab/xtb/pull/853
  • accuracy -> set%acc in https://github.com/grimme-lab/xtb/pull/866
  • Introducing a scaling factor for directed docking in https://github.com/grimme-lab/xtb/pull/868
  • Update URL to docs in README.md in https://github.com/grimme-lab/xtb/pull/873
  • accuracy parameter in variable declaration missing in https://github.com/grimme-lab/xtb/pull/882
  • add embd term to scc energy in https://github.com/grimme-lab/xtb/pull/892
  • refactor CMake build in https://github.com/grimme-lab/xtb/pull/900
  • refactor ORCA calculator in https://github.com/grimme-lab/xtb/pull/916
  • ONIOM results in https://github.com/grimme-lab/xtb/pull/917
  • aISS writes best structure in file format of input in https://github.com/grimme-lab/xtb/pull/919
  • consistent SCC options in https://github.com/grimme-lab/xtb/pull/924
  • add description of xtbtopo.mol in https://github.com/grimme-lab/xtb/pull/951
  • refactor geometry optimization (part 1) in https://github.com/grimme-lab/xtb/pull/947
  • remove timing printout for --ohess flag in https://github.com/grimme-lab/xtb/pull/958
  • aISS docking update for next QCG version in https://github.com/grimme-lab/xtb/pull/956
  • Add charge and uhf information into setup in https://github.com/grimme-lab/xtb/pull/960
  • reformat files relevant for PTB PR with fprettify in https://github.com/grimme-lab/xtb/pull/964
  • use accu_hess in https://github.com/grimme-lab/xtb/pull/969
  • add info on the "exact rf" instruction in https://github.com/grimme-lab/xtb/pull/970

Bug fixes

  • Update Subprojects to newest stable Version. in https://github.com/grimme-lab/xtb/pull/841
  • Resolves #849 Bug in special torsion potential in https://github.com/grimme-lab/xtb/pull/854
  • Fix namespace option with cpcmx in https://github.com/grimme-lab/xtb/pull/855
  • Fix manual override of charge for pdb files in https://github.com/grimme-lab/xtb/pull/881
  • specify ifort location in https://github.com/grimme-lab/xtb/pull/906
  • Change pdb no H error to warning in https://github.com/grimme-lab/xtb/pull/910
  • resolve debug compilation errors in https://github.com/grimme-lab/xtb/pull/907
  • Fix Typo in Manual in https://github.com/grimme-lab/xtb/pull/923
  • temporary fix for CI in https://github.com/grimme-lab/xtb/pull/937
  • fix preprocessor definitions in https://github.com/grimme-lab/xtb/pull/946
  • mindless benchmark fix uhf in https://github.com/grimme-lab/xtb/pull/953
  • Fix build error "macro names must be identifiers" in https://github.com/grimme-lab/xtb/pull/962
  • fix stale handling in https://github.com/grimme-lab/xtb/pull/976

New Contributors

  • @chem-william made their first contribution in https://github.com/grimme-lab/xtb/pull/873
  • @njzjz made their first contribution in https://github.com/grimme-lab/xtb/pull/921
  • @JoelEinbinder made their first contribution in https://github.com/grimme-lab/xtb/pull/962
  • @benbaed made their first contribution in https://github.com/grimme-lab/xtb/pull/967

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

source linux windows

- Fortran
Published by Albkat almost 2 years ago

xtb - xtb version 6.6.1

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

- Fortran
Published by MtoLStoN over 2 years ago

xtb - xtb version 6.6.0

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

- Fortran
Published by MtoLStoN about 3 years ago

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.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

source linux windows

- Fortran
Published by awvwgk over 3 years ago

xtb - xtb version 6.5.0

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 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/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 isocbinding 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

source linux windows

- Fortran
Published by awvwgk almost 4 years ago

xtb - xtb version 6.4.1

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)

source linux

- Fortran
Published by awvwgk over 4 years ago

xtb - xtb version 6.4.0

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.

  • Bugfix: Basename detection failed for paths with path delimiter (https://github.com/grimme-lab/xtb/pull/362) :beetle:
  • Bugfix: FOD flag (--fod) did not set electronic temperature correctly (https://github.com/grimme-lab/xtb/pull/382) :beetle:
  • Bugfix: Sign error in unbiased hessian calculation (https://github.com/grimme-lab/xtb/pull/388) :beetle:
  • Bugfix: IR intensities were calculated incorrectly from dipole gradients (https://github.com/grimme-lab/xtb/pull/395) :beetle:
  • Bugfix: Fix out-of-bounds access for basis set in IPEA-xTB calculations (https://github.com/grimme-lab/xtb/pull/399) :beetle:
  • Bugfix: Commandline interface for sequential build was inconsistent with OpenMP build (https://github.com/grimme-lab/xtb/pull/421) :beetle:
  • Bugfix: Point charge embedding was not initialized correctly and skipped embedding calculations (https://github.com/grimme-lab/xtb/pull/422) :beetle:
  • Bugfix: Negative charges were detected as command line flags (https://github.com/grimme-lab/xtb/pull/423) :beetle:
  • Improved 2D to 3D conversion with GFN-FF (https://github.com/grimme-lab/xtb/pull/351)
  • GPU version of xtb is available with Nvidia HPC SDK (https://github.com/grimme-lab/xtb/pull/342, https://github.com/grimme-lab/xtb/pull/352, https://github.com/grimme-lab/xtb/pull/407, https://github.com/grimme-lab/xtb/pull/420)
  • Backports of performance improvements from GPU routines to CPU implementations (https://github.com/grimme-lab/xtb/pull/425)
  • Allow adjusting of spring exponents in distance constraints (https://github.com/grimme-lab/xtb/pull/357)
  • Allow scaling of dispersion energies / gradients for the GFN-FF (https://github.com/grimme-lab/xtb/pull/359)
  • Improved ALPB implicit solvation parameters (https://github.com/grimme-lab/xtb/pull/372, https://github.com/grimme-lab/xtb/pull/387)
  • Turbomole driver now attempts to cache results via gradient file (https://github.com/grimme-lab/xtb/pull/377)
  • Adjusted optimization threshold for level “lax” for Turbomole DCOSMO-RS driver (https://github.com/grimme-lab/xtb/pull/383)
  • Allow reading static RMSD bias from file (https://github.com/grimme-lab/xtb/pull/390)
  • Use averaged convergence scheme in L-ANCopt and RF-ANCopt to deal with noisy energy surfaces (https://github.com/grimme-lab/xtb/pull/394)
  • Refactored hessian implementation to stabilize build and allow higher compiler optimization (https://github.com/grimme-lab/xtb/pull/417)

linux linux

- Fortran
Published by awvwgk about 5 years ago

xtb - Bleeding edge version

Created on 2023/10/04, 17:04 UTC by @MtoLStoN with commit d140d40c9bed8bb38a51285ea45d727097e2fa85. 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/6409036657

- Fortran
Published by github-actions[bot] about 5 years ago

xtb - xtb version 6.3.3

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 HEATOFFORMATION :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:

- Fortran
Published by awvwgk over 5 years ago

xtb - xtb version 6.3.2

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

- Fortran
Published by awvwgk over 5 years ago

xtb - xtb version 6.3.1

Maintenance and bugfix release.

  • Bugfix: Total charge was not used in GFN-FF :beetle:
  • Bugfix: Error handling in GBSA was not returned correctly :beetle:
  • Bugfix: Copy mode overwrite of coordinate input :beetle:
  • Bugfix: Negative charge was recognized as command line flag :beetle:
  • Bugfix: Scan mode was not working correctly :beetle:
  • Bugfix: GBSA energy was added twice for GFN-FF :beetle:
  • Bugfix: Fix parallelisation issues in build (binary includes acf1ac7e1ac0e0c4bb98423fa3e7e44e812212be) :beetle:
  • Logic for MKL linking has been reworked
  • PGI Compiler is now supported for builds with meson
  • Support for GCC 10.1 added

Please check version header for the correct version: 6.3.1-r1!

- Fortran
Published by awvwgk over 5 years ago

xtb - xtb version 6.3.0

Feature release with a novel method, new runtypes and more periodic boundary conditions. Many thanks to Sebastian Spicher (@sespic) for contributing to this release.

  • Bugfix: missing symmetry numbers for S4, S8, T, Th and O :beetle:
  • Bugfix: D4-ATM gradient for GFN2-xTB was slightly off :beetle:
  • new format for the parameter files for the xTB Hamiltonians
  • GFN-FF implemented (see DOI: 10.1002/anie.202004239)
  • 2D to 3D structure conversion for 2D connection tables in (sdf/mol)
  • improved defaults for optimizer (RF based for less than 500 atoms, L-BFGS based otherwise)
  • GFN1-xTB available under periodic boundary conditions
  • new identifier system for the input
  • new submodule: info, thermo, topo
  • first stable C-API version (1.0.0)
  • Deprecation: Python API has been migrated to https://github.com/grimme-lab/xtb-python

- Fortran
Published by awvwgk over 5 years ago

xtb - xtb version 6.2.3

Maintenance and bugfix release. Thanks to Christoph Bannwarth (@cbannwarth) and Jan Unsleber (@nabbelbabbel) for contributing to this release.

  • Bugfix: JSON dump did not return correct version number :beetle:
  • Bugfix: Sign error in printout for GFN1-xTB Mulliken charges :beetle:
  • Bugfix: PDB charges were not written correctly in PDB output :beetle:
  • Bugfix: SRB strain derivatives were wrong :beetle:
  • Bugfix: EEQ returns correct energy for one atom systems :beetle:
  • The error handling has been completely reworked
  • Improved implementation of CM5 charges
  • Analytical gradients for the Halogen-bond correction
  • Benzene is now available as synonym for toluene for GFN2/GBSA
  • Massively improved C-API
  • Gaussian external input and output formats
  • CMake support for building xtb
  • GCC support for building xtb with both meson and CMake

This release is API compatible to version 6.2.2

Addendum: otool_xtb bash script to fix incompatibility of this release with the Orca 4.2.1 interface

- Fortran
Published by awvwgk almost 6 years ago

xtb - xtb preview 6.3.0

Feature preview for version 6.3.0

  • periodic boundary conditions for GFN1-xTB Hamiltonians
  • API support for periodic GFN1-xTB Hamiltonians (C, Python, ASE)
  • general GFN Force Field (GFN-FF) for all elements up to Z=86
  • 2D to 3D conversion of SDF input using the GFN-FF

This release is API compatible to version 6.2.2

- Fortran
Published by awvwgk about 6 years ago

xtb - xtb version 6.2.2 (hotfix)

Maintenance, bugfix and hotfix release.

  • configuration scripts are back in xtb
  • pkg-config file is now available
  • DFTB+ genFormat is supported as geometry input
  • additional check to prevent calculations on invalid geometry input
  • RF-Optimizer will not read hessian file by default anymore (now really)
  • GFN0-xTB can now be correctly requested from the $gfn group
  • Thermodynamic functions will not attempted to be calculated for T=0K anymore
  • Bugfix: periodic GFN0-xTB used wrong i-i' D4 dispersion interactions

This release is API compatible to version 6.2.1

- Fortran
Published by awvwgk about 6 years ago

xtb - xtb version 6.2.1

Maintenance and bugfix (:beetle:) release.

  • add version number notice including git commit
  • optional arguments for the C-API using C NULL/C++ nullptr
  • allow multiplicity in API
  • add GBSA solvation for GFN0 via API
  • allow GFN1 interface to return partial charges, dipole moments, bond orders, ...
  • custom solvent parameters and preloading from API
  • GBSA solvation free energy, Born-radii and SASA are available in Python
  • Bugfix: GBSA raise calls used wrong interface :beetle:
  • Bugfix: C-API calls to calculators used wrong interface :beetle:
  • Bugfix: SDF input read in the wrong order :beetle:
  • Bugfix: thermodynamic functions including isotope information :beetle:

This release is breaking API compatibility to version 6.2

- Fortran
Published by awvwgk over 6 years ago

xtb - xtb version 6.2

First GH release of xtb, so we are finally open source now. For older version, compare the changelog at read-the-docs

  • Bugfix: Fukui index calculation :beetle:
  • Bugfix: wrong forces in FIRE optimizer :beetle:
  • Bugfix: $cube instructions were not read :beetle:
  • Bugfix: Input error for $gbsa data group :beetle:
  • GFN0-xTB Hamiltonian consistent with ChemRxiv preprint
  • periodic boundary conditions for GFN0-xTB
  • preliminary implicit solvation model GBSA for GFN0-xTB

- Fortran
Published by awvwgk over 6 years ago