github materialsproject/pymatgen v2017.9.1

latest releases: v2024.5.1, v2024.4.13, v2024.4.12...
6 years ago
  • 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.

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