github materialsproject/pymatgen v2024.10.3

12 hours ago
  • 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)

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