* Fix finding of MKL for Intel 2021 and newer by awvwgk in https://github.com/tblite/tblite/pull/50 * Build system maintenance by awvwgk in https://github.com/tblite/tblite/pull/51 * Adds "angular-momenta" to Calculator class _getter dictionary by kvkarandashev in https://github.com/tblite/tblite/pull/52 * Add verbosity option to C-API by awvwgk in https://github.com/tblite/tblite/pull/54 * Add `--iterations <int>` as option by marvinfriede in https://github.com/tblite/tblite/pull/55 * Add breathe for generating the documentation of the C bindings by awvwgk in https://github.com/tblite/tblite/pull/58 * Adjust docstrings for processing with doxygen by awvwgk in https://github.com/tblite/tblite/pull/61 * Deploy API documentation by awvwgk in https://github.com/tblite/tblite/pull/62 * Add factory to create electronic solver instances by awvwgk in https://github.com/tblite/tblite/pull/69 * Add contributing guidelines by awvwgk in https://github.com/tblite/tblite/pull/72 * Document unit convention for electronic temperature by awvwgk in https://github.com/tblite/tblite/pull/74 * Fix error in Born radii integration by awvwgk in https://github.com/tblite/tblite/pull/75 * Propagate error in Broyden mixing up to SCF iterations by awvwgk in https://github.com/tblite/tblite/pull/78 * Read .CHRG and .UHF from the same directory as input file by awvwgk in https://github.com/tblite/tblite/pull/82 * Add abstract base class for electronic mixer by awvwgk in https://github.com/tblite/tblite/pull/80 * Calculate Wiberg / Mayer bond orders by awvwgk in https://github.com/tblite/tblite/pull/83 * Change documentation theme by awvwgk in https://github.com/tblite/tblite/pull/85 * Add verbosity option to ASE Calculator by zyt0y in https://github.com/tblite/tblite/pull/87 * Bump to version 0.3.0 by awvwgk in https://github.com/tblite/tblite/pull/88
New Contributors
* kvkarandashev made their first contribution in https://github.com/tblite/tblite/pull/52 * marvinfriede made their first contribution in https://github.com/tblite/tblite/pull/55 * zyt0y made their first contribution in https://github.com/tblite/tblite/pull/87
Maintenance release with bug fixes and build system improvements.
Changelog
* Improve option to select Python interpreter (https://github.com/tblite/tblite/pull/38) * Add option -fall-intrinsics for building tblite executable (https://github.com/tblite/tblite/pull/39) * Guard system headers from inclusion in CFFI processing (https://github.com/tblite/tblite/pull/40) * Support and test compilation on Windows (https://github.com/tblite/tblite/pull/41) * Minor build fixes (https://github.com/tblite/tblite/pull/42) * Add workflow for building wheels (https://github.com/tblite/tblite/pull/43) * Allow saving and exporting of integrals (https://github.com/tblite/tblite/pull/44) * Update to using meson-python (https://github.com/tblite/tblite/pull/47) * Release on PyPI (https://pypi.org/project/tblite/)
Many thanks to Daniel Mejia-Rodriguez (dmejiar) for contributing to this release and integrating *tblite* in NWChem and Yuri Victorovich (yurivict) for packaging *tblite* for FreeBSD.
Changelog
* Allow setting of electronegativities in parameter file (https://github.com/tblite/tblite/pull/7) * Update docs on DFTB+ integration and installation instructions (https://github.com/tblite/tblite/pull/11) * Support spin-polarization in xTB Hamiltonian (https://github.com/tblite/tblite/pull/12) * Implement DFTB γ-functional for electrostatics (https://github.com/tblite/tblite/pull/14) * Print Eint instead of Edisp (https://github.com/tblite/tblite/pull/15) * Update atomic charges before computing energies (https://github.com/tblite/tblite/pull/16) * Pass character length in callback logger C API (https://github.com/tblite/tblite/pull/18) * Update code documentation (https://github.com/tblite/tblite/pull/19) * Allow adjusting of module install subdirectory (https://github.com/tblite/tblite/pull/10) * Use standard spherical harmonics sorting (https://github.com/tblite/tblite/pull/20) * Update to CODATA 2018 (https://github.com/tblite/tblite/pull/21) * Add version check for CFFI builder hook (https://github.com/tblite/tblite/pull/25) * Implement solvation models (https://github.com/tblite/tblite/pull/13) * Improvements to C-API (https://github.com/tblite/tblite/pull/27) * Use atom-resolved energies (https://github.com/tblite/tblite/pull/32) * Implement EEQ guess (https://github.com/tblite/tblite/pull/35) * Update build process for Python bindings (https://github.com/tblite/tblite/pull/34) * Add color support for command line interface and API bindings (https://github.com/tblite/tblite/pull/37)
- support for GFN1-xTB, IPEA1-xTB and GFN2-xTB parametrization - xTB Hamiltonian for molecular and 3D periodic boundary conditions (gamma only) - basic parametrization data handling and optimization - interface to C and Python