- Added Phonon3Calc for calculation of phonon-phonon interactions and thermal conductivity using Phono3py. (rul48)
0.3.1
- All PropCalc implementations are now private and should be imported from the base package. - Added support for Mattersim, Fairchem-Core, PET-MAD, and DeepMD (atulcthakur)
0.2.2
- Added ChainedCalc helper class to performed chaining of PropCalcs more easily. - Added matcalc.load_up alias for easier loading of universal MLIPs.
0.2.0
- Major new feature: Most PropCalc now supports chaining. This allows someone to obtain multiple properties at once. - SofteningBenchmark added. (bowen-bd) - Major expansion in the number of supported calculators, including Orb and GRACE models. (atulcthakur)
0.1.2
- Emergency bug fix for bad default perturb_distance parameter in Relaxation.
0.1.1
- Provide model aliases "PBE" and "R2SCAN" which defaults to the TensorNet MatPES models. - New CLI tools to quickly use prop calculators to compute properties from structure files.