RagnarB83
commented
5 months ago - 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