Big update #422
Merged
Big update #422
Conversation
This file contains 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
Owner
RagnarB83
commented
Jun 26, 2024
•
RagnarB83
commented
- OpenMM_MD: energy_file option
- OpenMMTheory: ML-potentials
- QM/MM MD: minor cleanup
- NEB: minor change
- MLatom interface: cleanup
- MRCC interface: direct writing of integral-file and simple inputfile
- Lysozyme example file for tutorial
- Block and Dice interfaces: Mulliken population analysis by default
- pySCF interface: cleanup and fixes, CC density, bugfixes, analytic Hessian support, IR
- Terachem interface: QM/MM fixes
- coulombcharge standalone function: numpy, julia and cupy options
- Changes to module_freq allowing mass-changes and recalculation of frequencies, IR intensities etc.
- ORCATheory: basisblocks, ecpblocks option. Molecule-dependent basis dict option (qvSZP etc.), ORCA-JSON interface
- Some julia-interface changes
- Proper add_centerforce option
- ASH Results now printing to disk and option to read back.
- QM/MM: linkatoms advanced options, mechanical embedding, RCD
- ONIOMTheory: ONIOM-2 and ONIOM-3, linkatoms, chargeshifting and RCD.
- ccpy interface: ORCA support
- Initial basic support for Trexio
- update_LJ_epsilons function to allow QM/MM decomposition
- ORCA_orbital_setup: support for DLPNO-CCSD and CCSD(T) natural orbitals, FIC-DDCI3
- Machine learning: create_ML_training_data function, fixes to MLatom interface
- Initial Theory inheritance
- ASH-write_integralfile: FCIDUMP and MRCC-format support
- PES: fixes and deltaSCF
- Module_freq: internal cleanup - CP2KTheory: print settings - ORCATheory: print_dipole_moment - PySCFTHeory: bugfix, prepare_run was only run once, has to be run always to update coordinates properly
- masses option to AnFreq, Numfreq. - use_full_geo_in_rotational_analysis option to thermochemcalc
- read_results_from_file standalone function. Reads JSON file back into a Dataclass - NuMFreq: hessatoms, recognition of hessatoms list same length as system
- Preliminary ONIOM (not ready) - MLatom: minor tweaks - xtb interface: additional charges-grab function - check_charge_mult: added ONIOM theory check - QMTheory class (unused so far) - New module machine_learning: function create_ML_training_data - ASH_Results.write_to_disk: fix for empty list
- create_adaptive_minimal_basis_set - grab_basis_from_ORCAinputfile - ORCATHeory: support for atombasisdict and ecpdict
…w adding a flatbottom force
- Singlepoint using QM/MM now writes QM, MM and QM/MM energies to ASH_Results object. - Singlepoint: some cleanup
-pyscf: frozencore minor fix
…l rdm with frozen core and diagonalizing
- small_molecule_parameterizer: import error message - work on ONIOM: incomplete
…e, ONIOM-3 gradient not ready - QMMMTheory: linkatom changes, RCD shifting, - calculate_RMSD function for 2 fragments, allows subset match and heavyatoms option - get_linkatom_positions function extension: simple and ratio method - grabatomcharges_ORCA: bugfix for BS job, - write freqs and normal mode comps to file by default - various cleanup
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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.