• Chargemol caller for partial atomic charge analysis (@arosen93)
• ASEAtomAdaptor: (1) Updates to magmom support, (2) Oxidation states support, (3) Charges are now passed (@arosen93)
• Cleanup of deprecated methods. (@janosh)
• Bigfix for gzipped DOSCAR (@JaGeo)
• Updates for QChem Support (@samblau)
• QuantumEspresso k-grid fix input fix. (@vorwerkc)
• Entry.__repr__() now ouputs name where available. (@janosh)
• Fixes to Vasprun.final_energy to report e_0_energy (the desired energy quantity) for VASP 6+. (@arosen93)
• Outcar().final_energy now prints out e_0_energy (also called "energy(sigma->0)" in the OUTCAR) rather than energy_fr_energy (also called "free energy TOTEN" in the OUTCAR). This is to be consistent with Vasprun().final_energy and because it is generally the desired quantity. Outcar now has two new attributes: .final_energy_wo_entrp and final_fr_energy, which correspond to e_wo_entrp and e_fr_energy, respectively. (@arosen93)
• Improved parsing of coupled cluster calculations in QChem (@espottesmith).