- Massive refactoring of PhaseDiagram. Now, PDAnalyzer is completely defunct
and all analysis is carried out within PhaseDiagram itself, e.g.,
pd.get_e_above_hull as opposed to PDAnalyzer(pd).get_e_above_hull. - Refactoring of structure prediction. Now in
pymatgen.analysis.structure_prediction. - New core Spectrum object and associated pymatgen.vis.plotters.SpectrumPlotter.
- Parsing energies from gen_scfman module in Qchem 5 (Brandon Wood)
- Improvements to LAMMPSData, vasp IO.