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 🪲
• Bugfix: CT file charges were not read correctly 🪲
• Bugfix: The loader API functions for xTB parameters did ignore the optional parameter files 🪲
• Bugfix: Wigner-Seitz cell generation was erroring on certain architectures 🪲
• Bugfix: OMP parallelisation of Hessian was not working with solvation models 🪲
• Bugfix: Turbomole gradient file is written with $gradient but should be $grad 🪲
• 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

xtb version 6.3.1

Maintenance and bugfix release.

• Bugfix: Total charge was not used in GFN-FF 🪲
• Bugfix: Error handling in GBSA was not returned correctly 🪲
• Bugfix: Copy mode overwrite of coordinate input 🪲
• Bugfix: Negative charge was recognized as command line flag 🪲
• Bugfix: Scan mode was not working correctly 🪲
• Bugfix: GBSA energy was added twice for GFN-FF 🪲
• Bugfix: Fix parallelisation issues in build (binary includes acf1ac7) 🪲
• 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!

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 🪲
• Bugfix: D4-ATM gradient for GFN2-xTB was slightly off 🪲
• 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

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 🪲
• Bugfix: Sign error in printout for GFN1-xTB Mulliken charges 🪲
• Bugfix: PDB charges were not written correctly in PDB output 🪲
• Bugfix: SRB strain derivatives were wrong 🪲
• Bugfix: EEQ returns correct energy for one atom systems 🪲
• 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

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

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

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 🪲
• Bugfix: C-API calls to calculators used wrong interface 🪲
• Bugfix: SDF input read in the wrong order 🪲
• Bugfix: thermodynamic functions including isotope information 🪲

This release is breaking API compatibility to version 6.2

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