Change Log

v2025.8.22

v0.3.2

Added Phonon3Calc for calculation of phonon-phonon interactions and thermal conductivity using Phono3py. (@rul48)

v0.3.1

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)

v0.2.2

Added ChainedCalc helper class to performed chaining of PropCalcs more easily.
Added matcalc.load_fp alias for easier loading of universal MLIPs.

v0.2.0

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)

v0.1.2

Emergency bug fix for bad default perturb_distance parameter in Relaxation.

v0.1.1

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.

v0.1.0

Added support for ORB and GRACE universal calculators (@atulcthakur)
Option to perturb structure before relaxation (@rul048)
Improved handling of stress units (@rul048)
Option to relax strained structures in ElasticityCalc (@lbluque)

v0.0.6

Checkpointing and better handling of benchmarking.
Most PropCalc can now be imported from the root level, e.g., from matcalc import ElasticityCalc instead of the more verbose from matcalc.elasticity import ElasticityCalc.

v0.0.5

Initial release of benchmarking tools with Elasticity and Phonon benchmark data.

v0.0.2

Minor updates to returned dicts.

v0.0.1

First release with all major components.