v2024.10.3

shyuep released this 03 Oct 17:13

· 91 commits to master since this release

Enable parsing of "SCF energy" and "Total energy" from QCOutput for Q-chem 6.1.1+. (@Jaebeom-P)
Fix dict equality check with numpy array (@DanielYang59)
Fix usage of strict=True for zip in cp2k.outputs (@DanielYang59)
Fix bug with species defaults (@tpurcell90)
SLME Bug Fixes (@kavanase)

Contributors

tpurcell90, kavanase, and 2 other contributors

Assets 2