Merge: bugfixes and improvements #481
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…tive-learning test
- get_crest_conformers fix - split_multimolxyzfile title grab - matplotlib: removed deprecated features - thermochemprotocol_single: fix for no SP theory - Added crest_Wigner_TDDFT workflow
- xtBTheory: grab_BOs option and grab_bondorder_matrix function - tweaks to crest_wigner script
- first implementation of interface to Sella, not working yet
…deleted) - some small cleanup in module QM/MM and OpenMMTheory
- MACETheory: adding training keywords(weights, epochs, valid-fraction) to init - Dynamics: ONIOMTheory is now properly supported for MD. Dev Note: creates special OpenMMTheory object for MD regardless of whether ONIOM-object contains an OpenMMTheory object. - ONIOMTheory: Now supporting OpenMMTheory as Theory-level. Creates special OpenMMTheory object for Region1. Only ONIOM-2 for now. Residue limitation, working on. - pyscftheory: platform logic fixed - FairChemTheory: cleanup
…nted differently now (was based E+G calls, which failed for numerical Hessian runs). Now reading geometric-logfile, silly but works.
- fairchem: creating new atoms object if molecule has changed
- get_boundary_atomsm get_linkatom_positions and get_MMboundary (QMMM and ONIOM): now supporting multiple linkatoms
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