Fix GFN-FF Bug issue #729. HB Carbonyl and Nitro case. #734
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Thomas3R
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Dec 12, 2022
* Added ffml flag leading to deterministic struc_converter MD. * Implemented ref_struc_gen in xtb. Needs final quality check. * Debug version. * extract atomwise energies as feature for ML Signed-off-by: Kai Niklas Spauszus <[email protected]> * Implemented forpy. xtb (mkl) is for now included dynamically. Next: Implement ML module. * implemented API via forpy. Now need actual ML module. * Debugged forpy API. Need actual ML module. * Added atom wise energy (eatoms) to wrtopo. * Save in between refGen adjustment * Random shift ref gen end-stand * Add ML features and feature output. Remove reference generator. * Fix GFN-FF Bug issue grimme-lab#729. HB Carbonyl and Nitro case. (grimme-lab#734) * Add etors to ML features and fix torsion angle in feature file.
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Fixed a bug in the GFN-FF hydrogen bonding, described in issue #729