v0.6.0

What's Changed

Taken from CHANGELOG.md. Categorization according to Keep a Changelog.

Changed

• to set the elemental composition it is now possible to use dicts with not only int but also the element symbols (str)
• dict keys for elemental compositions will now always be checked for validity
• Renamed GP3-xTB to g-xTB
• Moved constants and (empirical) parameters to the data module
• Default for optimization cycles in the postprocessing step set to program default (convergence)

Deprecated

• Nothing will be printed while multiple molecules are generated in parallel, tqdm-based progress bar instead
• Some debugging statements from generate had to be removed (esp. w.r.t. early stopping)

Added

• GXTBConfig class for the g-xTB method, supporting SCF cycles check
• support for TURBOMOLE as QM engine
• updated the parallelization to work over the number of molecules
• possibility to generate symmetrical molecules (choice from rotation, inversion, mirroring)
• number of optimization steps in the postprocessing part can be set to program default by none
• support for a manually defined temporary directory for the QM calculations

Fixed

• version string is now correctly formatted and printed
• precision (# significant digits) of the coordinate files (get_coord_str and get_xyz_str) increased from 7 to 14
• catch encoding errors when reading Turbomole._run_opt output files
• bug in the parallelization, leading to a dead mindlessgen execution as a consequence of not allowing the required number of cores
• stop_event checked before every external call to avoid unnecessary executions

Merged Pull Requests

• Element composition dict with str and mixed keys by @lmseidler in #100
• Rename gp3 to gxtb by @marcelmbn in #103
• GXTBConfig by @marcelmbn in #104
• Added support for Turbomole by @jonathan-schoeps in #101
• New parallelization by @lmseidler in #108
• update environment.yaml and format file by @marcelmbn in #110
• Update/constant file by @jonathan-schoeps in #112
• Dev/sym opt by @jonathan-schoeps in #111
• add check for non-convergence in TURBOMOLE interface by @marcelmbn in #115
• More significant digits for coordinate files (coord and *.xyz) by @marcelmbn in #118
• Fix reading error in _run_opt of Turbomole class by @marcelmbn in #120
• parallelization block fixed setup by @lmseidler in #122
• Fix inconsistencies in ORCA interface by @marcelmbn in #125
• Parallelization unnecessary external calls fix by @lmseidler in #126
• Script for detection of fragments in a list of molecules by @marcelmbn in #129
• Add example structures to repository by @marcelmbn in #128
• Add python=3.13 for all runners in CI by @marcelmbn in #131
• Align different configurations for consistency by @marcelmbn in #130
• Setting temporary directory manually by @marcelmbn in #113
• Add hint towards ethanol converging differently with different xtb versions by @marcelmbn in #132
• Bump version to v0.6.0 by @marcelmbn in #133

New contributors

@lmseidler made their first contribution in #100

Full Changelog: v0.5.1...v0.6.0