Note
This is the last release with a GNU Makefile. Please migrate to CMake.
New Features
- TDDFPT: Add exciton descriptors (#3847)
- Efield implementation for xTB (#3883)
- Atom code: Add option to write xmgrace wavefunction file (#3962)
- GFN-xTB (#4005, #4190, #4209, #4242)
- Read/write external energy derivatives from/to trexio files (#4009, #4074)
- Pseudopotentials: Add 5f-in-core for trivalent and tetravalent actinides (#4068)
- Pseudopotentials: Add ccECP (#3940)
- RTBSE : Padé FT Refinement (#4115)
- HP-DFT modules and regtests (#4138)
- Add option to print space groups (#4271)
- Add SIRIUS DFTD3 and DFTD4 support (#4277)
- Atomic polarization tensors via numerical differentiation (#4287)
- RI-HFXk: Various improvements (#4291)
- Resonant Inelastic X-ray Spectroscopy (RIXS) Module (#4315)
New Libraries
- Improve DLA-Future integration (#4169, #4269)
- Upgrade to DeePMD 3.1.0 and switch to PyTorch backend (#3893, #4310)
- Make GRPP an internal dependency (#3966)
- Interface for greenX library (#4078)
- Add ace support (#4182)
Breaking Changes
- Remove old TDDFPT code (#4066)
- Restore old format for writing forces to .xyz files (#4294)
- RTBSE: Input structure changed (#3918)