Open
Conversation
… 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.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
No description provided.