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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
…at the same time as particle masses are set to zero. Fixes the old problem of behaviour of frozen atoms in NPT simulations
- README: ASH citation
- reactionprofile_plot: minor fix
…timizer object - pyscftheory: support for DFT+U Hubbard RKSpU and UKSpU mf types - DL-FIND: support for Cartesian constraints (x,y,x and xy,xz and yz),. Not confirmed to work yet. sigint handling so that DL-FIND actually sends kill signal upon Ctrl-C
…optimizer before each surfacepoint - Nonbondedtheory: minor fixes - Cart_optimizer: cartesian constraints, torsion, bond and angle constraints: soft constraints now work, constrain_method keyword (default soft), hard constraints not yet working
- mace interface: print fix - freezing string interface: preliminary, not ready - dl-find: putting cycles counter at beginning of run - crest: fixes for return, indent issue - cart_optimizer: removed printing lines
…g of constraints, kf values can now be modified, now obeying printlevel
- dlfind: minor fixes, ts-opt job now reporting correct number of cycles - mace: printlevel behaviour - OpenMMTHeory: fix for MD Periodic vs. periodic inconsistency
- MACE: fix for not obeying platform - ORCA: now check for missing ! - subash.sh: now using NTASKS instead to set number of NUM_CORES, used by multiwalker feature
…g function multiple times
- sella: support for frozenatoms, and ActiveRegion - create_ML_training_data: random_seed_set keyword option. Default None, can be set to an integer seed. - print_internal_coordinate_table_new: only do for small systems
…. Previous value caused HCN angle of 179.98 to behave non-linearly and cause problems
…tweak to Nonbondedtheory
- PES and run_orca_plot: bugfix for TDDFT densities and spin densities. Needed fix for ORCA 6.
- define_uff and lookup_UFF_atomname functions
- PES: deltaSCFkeyword option
…al="skala-1.1") e.g. in pyscf - removed UFF for now - added hcn and hcn-bent as fragments in database
- fix for define_uff
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