Neo branch #476
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Neo branch #476
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… message if hessatoms not defined.
… not yet tested well. Active-region, constraints supported. External Hessian supported: NumFreq, AnFreq. - Fixes to Turbomole interface, now basically working for basic DFT. - geometric: small tweaks - ONIOMTHeory: small cleanups
…d xyz file (train_data_mace.xyz) for the case of only energies and no gradients
bug in create_ML_training_data when training only energies
- Grad Flag for computing forces only when requested. - return_zero_gradient option: Ignores trained gradient and returns zero-valued array instead
- Spring constants printed in each iteration - New keywords to NEB: energy_weighted Boolean, springconst and springconst2
- pySCF interface: neo support, not ready - calc_xyzfiles: bugfix for Opt=True
- adding MM information to NEO-mole object upon creation. Seems to enable point-charge embedding in mf object without problems. - pcgradient calculated in a simple way - Warning: has not been tested for correctness.
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