Bleeding edge version

Created on 2024/09/12, 09:35 UTC by @marcelmbn with commit c403cd1.
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/10828039671

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 #984
• add identation to CI in #978
• Add dependecies in meson build in #991
• fix gfnff restart in #992
• GFNFF: Update ntrans in latPoint structure in #993
• Reduce memory usage in egbond_hb for GFN-FF in #994
• Update gfnff_lists JSON output by @Thomas3R in #1005
• include preprocessor definitions in #1008
• add --ceh flag in #1010
• Allow disabling cell optimization via command line argument in #1011
• fix CI in #1021
• error tblite/ptb + solvation in #1020
• update solvation docs in #1028
• mapping between tblite and xtb in #1026
• refactor geometry optimization (part 2) in #982
• Increase number of characters for Schoenflies notation from 4 to 6 in #1056
• Change sign of Fukui indices in #1057
• Fixes #1054 by ensuring thread savety of hessian calculations with GFN-FF in #1061
• Fix ESP SegFaults with GCC in #728

Full Changelog: v6.7.0...v6.7.1

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

Refactoring & reformatting

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

Bug fixes

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

New Contributors

• @chem-william made their first contribution in #873
• @njzjz made their first contribution in #921
• @JoelEinbinder made their first contribution in #962
• @benbaed made their first contribution in #967

Full Changelog: v6.6.1...v6.7.0

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: v6.6.0...v6.6.1

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: v6.5.1...v6.6.0

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 (#629)
• Allow finding of installed test-drive dependencies (#633)
• Calculate number of electrons before restart (#638)
• Copy number of bonds for writing (#637)
• Declare optional arguments in C-API (#636)
• Fix MKL finding with Intel 2021 and newer (#640)
• Added rr-ho interpolation for heat capacity in thermo module (#644)
• Turn off GFN-FF fragmentation if it is not needed (#654)
• Make c-api example MSVC compatible (#648)
• Fixes Orca sanity check (#658)
• Resolve out-of-bounds access in ONIOM (#661)

New Contributors

• Ty Balduf (@TyBalduf) made their first contribution in #648

Full Changelog: v6.5.0...v6.5.1

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 (#504)
• Add Oniom calculator (#573, #574, #577, #581, #578)
• Use mctc library for geometry input / output, (#591, #594, #592)
  support QCSchema JSON, QChem molecule files and FHI-aims geometry.in inputs
• Allow printing of GFN-FF topology lists (#545, #570)
• Add parameters for GFN1(Si)-xTB (#550)
• Added C API option to call gradient calculations on point charges (#584)
• Writing GFN-FF adjacency to output (#497)
• Implement script driver (#579)
• Reparametrization of Pt in Toluene for ALPB. (#524)

Bug fixes

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

Refactoring

• Add reference for ALPB and GBSA model (#502)
• Use unit testing framework (#517)
• Refactor CMake build files (#518)
• Remove dead-code (symparam, symtrans) (#522)
• Update meson build options (#533)
• Update handling of charges in GFN-FF (#558, #609)
• Refactoring of external drivers (#568, #582)
• Add hessian calculation to calculator type (#569)
• Cleanup printout of spin (#576)
• Use iso_c_binding for building signal handlers (#622)

New Contributors

• Christian Hölzer (@hoelzerC) made their first contribution in #497
• Jordy Schifferstein (@Jordy-prog) made their first contribution in #527
• Albert Katbashev (@Albkat) made their first contribution in #574
• Felix Pultar (@pultar) made their first contribution in #584

Full Changelog: v6.4.1...v6.5.0

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

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

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

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) 🪲
• Bugfix: Workaround GCC crashing on empty environment variables 🪲
• Bugfix: Fixed non-deterministic failure of GFN-FF with GCC compilers 🪲
• Bugfix: Charges are now handled correctly in PDB case 🪲
• Bugfix: MOPAC interface reads total energy now from HEAT_OF_FORMATION 🪲
• Bugfix: Fix error in GFN-FF torsion potential (new GFN-FF 1.0.2 version) 🪲
• Bugfix: SDF input did not work with total charge in GFN-FF 🪲