v2.2.0

yomichi released this 06 Nov 09:08

· 34 commits to release-2.2 since this release

cbb64b3

What's Changed

New features

New script abics_postproc to calculate expectation values for each temperature (#67)
New option for generating temperature points as beta space (#71)
New machine learning energy solvers: Nequip and MLIP-3 (#68, #73)
New option to set energy reference (#72)

Misc

Drop Python 3.7/3.8 (#74)
- Available versions of pymatgen is also changed to ">=2022.1.20"

Full Changelog: v2.1.0...v2.2.0

Assets 2