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…see issue 493 - also fix for print_if_level bug - also fix for jobtype None bug
…FT unnecessarily) and using UHF instead (works for both HF and DFT)
Singlepoint_fragments: reaction energy unit
…re present. Adding M as element, will use mass and charge of 0. This should allow the use of e.g. water models with virtual sites. - OpenMMTheory: avoids defining mm_elements if virtual site encountered.
For more than one theory objects that energies, gradients, and train_mace_data.xyz files would be created separately for each theory and also the delta one as before.
a small feature to the create_ml code
- element_dict_atname: dummy element - pyscftheory: CC with GHF enabled - pyscftheory x2c: now enabling full soc-x2c if scf_type is GHF or GKS - pyscftheory: ROHF/ROKS, can avoid pop-analysis if requested - QMMMTheory: preparing for polembed_drude option. Not ready yet.
- added exception error output for mdtraj fails
CFOUR theory works well for relaxed surface scans, but fails for NEB, because important files were not copied to image_* folders.
- NumFreq: - IR Boolean option (default True), allows avoiding IR intensities if needed - linearity check made consistent for both projection function and detect_linear function. caused problems.
cfour NEB bug
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Bugfixes and some small new features